Chemical : (2R)-3-Methyl-1,1-diphenylbutan-2-amine
Casrn : 400870-29-3 |
MolName : (2R)-3-Methyl-1,1-diphenylbutan-2-amine |
MolecularFormula : C17H21N |
Smiles : CC(C)[C@H](C(c1ccccc1)c1ccccc1)N |
InChI : InChI=1S/C17H21N/c1-13(2)17(18)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16-17H,18H2,1-2H3/t17-/m1/s1 |
InChIK : KJRIVAFIKUXDBL-QGZVFWFLSA-N |
CanonicalSyTyLFy : afbfc5826620f13d |
TotalMolweight : 239.361 |
Molweight : 239.361 |
MonoisotopicMass : 239.167399 |
CLogP : 3.6542 |
CLogS : -3.645 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 203.56 |
Relative PSA : 0.075015 |
PolarSurfaceArea : 26.02 |
Druglikeness : -4.2614 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.4945 |
Molecular Complexity : 0.57248 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 9 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |