(alphaS)-alpha-Amino-3,4-dimethoxy-alpha-methylbenzenepropanenitrile

HCID 10220091

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Basic information

CAS: 54716-90-4
Standard SMILES: COc1ccc(C[C@](C)(N)C#N)cc1OC
InChIKey: GEFHJACVQBNFFP-LBPRGKRZSA-N
Molecular formula: C12H16N2O2
Average molar mass: 220.27 g/mol
Monoisotopic mass: 220.12117776

Names & identifiers

Preferred name: (alphaS)-alpha-Amino-3,4-dimethoxy-alpha-methylbenzenepropanenitrile
IUPAC: (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile

Names & synonyms

54716-90-4SCHEMBL27873824(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile322U3DU4U9(alphaS)-alpha-Amino-3,4-dimethoxy-alpha-methylbenzenepropanenitrile(S)-2-Amino-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile2-Amino-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile, (S)-Benzenepropanenitrile, alpha-amino-3,4-dimethoxy-alpha-methyl-, (alphaS)-

Database identifiers

CAS: 54716-90-4
PubChem CID: 10220091
UNII: 322U3DU4U9
Nikkaji: J330.981I

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 68.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 273

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