chempirical

Benzenepropanenitrile, α-amino-3,4-dimethoxy-α-methyl-, hydrochloride (1:1), (αS)-

C12H17ClN2O2CAS 2544-13-0256.73 g/mol

Open in Covalent MOL file
ONH2NOHCl
EtherNitrilePrimary amine

Properties

Molecular formula
C12H17ClN2O2
Molar mass
256.73 g/mol
Exact mass
256.0979 Da
Melting point
153–155 °C
logP
1.91Crippen estimate
Polar surface area
68.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
2544-13-0
SMILES
COc1ccc(C[C@](C)(N)C#N)cc1OC.Cl
InChIKey
CAKVDZOOCWGIPX-YDALLXLXSA-N
InChI
InChI=1S/C12H16N2O2.ClH/c1-12(14,8-13)7-9-4-5-10(15-2)11(6-9)16-3;/h4-6H,7,14H2,1-3H3;1H/t12-;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • Hydrocinnamonitrile, α-amino-3,4-dimethoxy-α-methyl-hydrochloride, L-(+)-
  • Benzenepropanenitrile, α-amino-3,4-dimethoxy-α-methyl-, monohydrochloride, (S)-

Work with Benzenepropanenitrile, α-amino-3,4-dimethoxy-α-methyl-, hydrochloride (1:1), (αS)-

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,4-Dimethoxybenzeneacetonitrile93-17-449 % similar 2-Amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid10128-06-047 % similar Veratrylamine5763-61-145 % similar 3,4-Dimethoxyphenethylamine120-20-743 % similar Veratryl chloride7306-46-942 % similar Veratrole alcohol93-03-842 % similar (αS)-α-Hydrazinyl-3,4-dimethoxy-α-methylbenzenepropanoic acid28860-96-042 % similar Verapamil hydrochloride152-11-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

S-3-Cbz-amino pyrrolidine-hcl1217631-74-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook