N-[(4-chlorophenyl)methyl]cyclopropanamine

• ChemBase ID: 118118
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: C1(CC1)NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNC1CC1
• InChI: InChI=1S/C10H12ClN/c11-9-3-1-8(2-4-9)7-12-10-5-6-10/h1-4,10,12H,5-7H2
• InChIKey: RVXJABFVIDLTSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]cyclopropanamine
• Synonyms: (4-chlorobenzyl)cyclopropylamine; (4-Chloro-benzyl)-cyclopropyl-amine; N-(4-chlorobenzyl)cyclopropanamine; N-[(4-chlorophenyl)methyl]cyclopropanamine

Database IDs

• CAS Number: 19271-24-0
• MDL Number: MFCD07408125
• PubChem SID: 162098609
• PubChem CID: 4719970

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.53499925
• LogD (pH = 7.4): 0.7142018
• Log P: 2.601204
• Molar Refractivity: 51.322 cm^3
• Polarizability: 20.350143 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.932
• Hydrophobicity(logP): 2.577

Product Information

• Purity: 95%; 95+%