methyl[(2E)-3-phenylprop-2-en-1-yl]amine hydrochloride

• ChemBase ID: 173484
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: c1cccc(c1)/C=C/CNC.Cl
• Canonical SMILES: CNC/C=C/c1ccccc1.Cl
• InChI: InChI=1S/C10H13N.ClH/c1-11-9-5-8-10-6-3-2-4-7-10;/h2-8,11H,9H2,1H3;1H/b8-5+
• InChIKey: XGJZECMFJCEEJU-HAAWTFQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2E)-3-phenylprop-2-en-1-yl]amine hydrochloride
• IUPAC Traditional name: methyl[(2E)-3-phenylprop-2-en-1-yl]amine hydrochloride
• Synonyms: (2E)-N-Methyl-3-phenyl-2-propen-1-amine Hydrochloride Salt; (E)-N-Methyl-3-phenyl-2-propen-1-amine Hydrochloride Salt; (E)-N-Methylcinnamylamine Hydrochloride Salt

Database IDs

• CAS Number: 116939-14-1
• PubChem SID: 164229394
• PubChem CID: 17290681

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0230236
• LogD (pH = 7.4): 0.11381638
• Log P: 2.1415102
• Molar Refractivity: 49.6246 cm^3
• Polarizability: 19.145412 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M294620

(E)-N-Methylcinnamylamine is an 3-amino-1-phenyl-prop-1-ene derivative with potential to inhibit and inactivate monoamine oxidase.

REFERENCES

• Williams, C.H. et al.: Biochim. Biophys. Acta Prot. Struc. Mol. Enzymol., 119, 111 (1992)