[(2-chlorophenyl)methyl](propyl)amine

• ChemBase ID: 307905
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: c1(c(Cl)cccc1)CNCCC
• Canonical SMILES: CCCNCc1ccccc1Cl
• InChI: InChI=1S/C10H14ClN/c1-2-7-12-8-9-5-3-4-6-10(9)11/h3-6,12H,2,7-8H2,1H3
• InChIKey: CAGPPHJSMNPKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl](propyl)amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl](propyl)amine
• Synonyms: (2-chlorobenzyl)propylamine

Database IDs

• CAS Number: 807343-03-9
• MDL Number: MFCD07405978

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.0653866
• LogD (pH = 7.4): 1.3305978
• Log P: 3.0149696
• Molar Refractivity: 53.3834 cm^3
• Polarizability: 21.088556 Å^3
• Polar Surface Area: 12.03 Å^2