[1-(3-chlorophenyl)cyclopropyl]methanamine

• ChemBase ID: 278116
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: C1(CC1)(c1cc(Cl)ccc1)CN
• Canonical SMILES: NCC1(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C10H12ClN/c11-9-3-1-2-8(6-9)10(7-12)4-5-10/h1-3,6H,4-5,7,12H2
• InChIKey: PCAQCRJAVGXMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-chlorophenyl)cyclopropyl]methanamine
• IUPAC Traditional name: [1-(3-chlorophenyl)cyclopropyl]methanamine
• Synonyms: C-[1-(3-CHLORO-PHENYL)-CYCLOPROPYL]-METHYLAMINE; [1-(3-chlorophenyl)cyclopropyl]methanamine; (1-(3-Chlorophenyl)cyclopropyl)methanamine

Database IDs

• CAS Number: 115816-31-4
• MDL Number: MFCD07374428
• PubChem SID: 164334026
• PubChem CID: 15611174

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.71264184
• LogD (pH = 7.4): 0.25935984
• Log P: 2.270968
• Molar Refractivity: 51.1587 cm^3
• Polarizability: 20.273241 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.58

Product Information

• Purity: 95%; 95+%; 98%