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

C₁₂H₁₇ClN₂O₂CAS 2544-13-0256.73 g/mol

Open in Covalent MOL file

Ether Nitrile Primary 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 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

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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 Norverapamil hydrochloride67812-42-442 % similar Veratryl chloride7306-46-942 % similar Veratrole alcohol93-03-842 % similar (αS)-α-Hydrazinyl-3,4-dimethoxy-α-methylbenzenepropanoic acid28860-96-042 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

S-3-Cbz-amino pyrrolidine-hcl1217631-74-7 (S)-1-Cbz-3-aminopyrrolidine hydrochloride550378-39-7 (R)-1-Cbz-3-aminopyrrolidine hydrochloride870621-17-3

Elsewhere

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