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2-{Bis[(~2~H_5_)ethyl]amino}-1-phenylpropan-1-one--hydrogen chloride (1/1)

CAS Number: 1189500-62-6
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[2H]C([2H])([2H])C([2H])([2H])N(C(C)C(c1ccccc1)=O)C([2H])([2H])C([2H])([2H])[2H].Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl.C13H9NOD10
Molecular Weight
215.361
Drug-likeness
2.1824
CAS
1189500-62-6
InChI key
ICFXZZFWRWNZMA-OAULBPAASA-N
SMILES
[2H]C([2H])([2H])C([2H])([2H])N(C(C)C(c1ccccc1)=O)C([2H])([2H])C([2H])([2H])[2H].Cl
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1189500-62-6
Molecule Name 2-{Bis[(~2~H_5_)ethyl]amino}-1-phenylpropan-1-one--hydrogen chloride (1/1)
Molecular Formula HCl.C13H9NOD10
SMILES [2H]C([2H])([2H])C([2H])([2H])N(C(C)C(c1ccccc1)=O)C([2H])([2H])C([2H])([2H])[2H].Cl
InChI InChI=1S/C13H19NO.ClH/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12;/h6-11H,4-5H2,1-3H3;1H/t11-;/m0./s1/i1D3,2D3,4D2,5D2;
InChI Key ICFXZZFWRWNZMA-OAULBPAASA-N
CanonicalSyTyLFy 55298b6f75007d72
TotalMolweight 251.822
Molecular Weight 215.361
MonoisotopicMass 215.208414
CLogP 1.9962
CLogS -2.401
H Acceptors 2
TotalSurfaceArea 178.11
Relative PSA 0.093145
PolarSurfaceArea 20.31
Drug-likeness 2.1824
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Nasty Functions unwanted atom
Shape Index 0.4
Molecula Flexibility 0.64264
Molecular Complexity 0.71863
Fragments 2
Non HAtoms 25
NonCHAtoms 12
Electronegative Atoms 2
StereoCenters 1
Rotatable Bond 7
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 7
Symmetricatoms 12
Amines 1
AlkylAmines 1
BasicNitrogens 1
StereoCon racemate

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