N-[(3-chlorophenyl)methyl]cyclopropanamine

• ChemBase ID: 312351
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: C1(CC1)NCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNC1CC1
• InChI: InChI=1S/C10H12ClN/c11-9-3-1-2-8(6-9)7-12-10-4-5-10/h1-3,6,10,12H,4-5,7H2
• InChIKey: VALINFAZSMPKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]cyclopropanamine
• Synonyms: (3-chlorobenzyl)cyclopropylamine

Database IDs

• CAS Number: 51586-21-1
• MDL Number: MFCD06756036

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.52640384
• LogD (pH = 7.4): 0.7505009
• Log P: 2.601204
• Molar Refractivity: 51.322 cm^3
• Polarizability: 20.350758 Å^3
• Polar Surface Area: 12.03 Å^2