[(4-chlorophenyl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 312420
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: C(=C)CNCc1ccc(Cl)cc1
• Canonical SMILES: C=CCNCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H12ClN/c1-2-7-12-8-9-3-5-10(11)6-4-9/h2-6,12H,1,7-8H2
• InChIKey: MXLWFBBJEPONGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(4-chlorophenyl)methyl](prop-2-en-1-yl)amine
• Synonyms: N-(4-chlorobenzyl)-2-propen-1-amine

Database IDs

• CAS Number: 69957-80-8
• MDL Number: MFCD07406232

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.16378458
• LogD (pH = 7.4): 1.3188407
• Log P: 2.8668892
• Molar Refractivity: 53.2735 cm^3
• Polarizability: 20.846699 Å^3
• Polar Surface Area: 12.03 Å^2