2-[(2-{[2-(Diethylamino)ethyl]imino}-2-hydroxy-1-phenylethyl)amino]benzoic acid--hydrogen chloride (1/1)

CAS Number: 83850-82-2
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CCN(CC)CC/N=C(/C(c1ccccc1)Nc(cccc1)c1C(O)=O)\O.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
HCl.C21H27N3O3
Molecular Weight
369.463
Drug-likeness
6.845
CAS
83850-82-2
InChI key
XLXMIXXROKJOBW-FSRHSHDFSA-N
SMILES
CCN(CC)CC/N=C(/C(c1ccccc1)Nc(cccc1)c1C(O)=O)\O.Cl
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 83850-82-2
Molecule Name 2-[(2-{[2-(Diethylamino)ethyl]imino}-2-hydroxy-1-phenylethyl)amino]benzoic acid--hydrogen chloride (1/1)
Molecular Formula HCl.C21H27N3O3
SMILES CCN(CC)CC/N=C(/C(c1ccccc1)Nc(cccc1)c1C(O)=O)\O.Cl
InChI InChI=1S/C21H27N3O3.ClH/c1-3-24(4-2)15-14-22-20(25)19(16-10-6-5-7-11-16)23-18-13-9-8-12-17(18)21(26)27;/h5-13,19,23H,3-4,14-15H2,1-2H3,(H,22,25)(H,26,27);1H/t19-;/m1./s1
InChI Key XLXMIXXROKJOBW-FSRHSHDFSA-N
CanonicalSyTyLFy 79fd8416d4bdb944
TotalMolweight 405.924
Molecular Weight 369.463
MonoisotopicMass 369.205242
CLogP 0.7452
CLogS -2.637
H Acceptors 6
H Donors 3
TotalSurfaceArea 300.26
Relative PSA 0.21901
PolarSurfaceArea 85.16
Drug-likeness 6.845
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Shape Index 0.48148
Molecula Flexibility 0.51155
Molecular Complexity 0.75903
Fragments 2
Non HAtoms 27
NonCHAtoms 6
Electronegative Atoms 6
StereoCenters 1
Rotatable Bond 10
Rings Closures 2
Small Rings 2
Aromatic Rings 2
Aromatic Atoms 12
Sp3Atoms 10
Symmetricatoms 4
Amines 2
AlkylAmines 1
Aromatic Amines 1
BasicNitrogens 1
AcidicOxygens 1
StereoCon racemate

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