(4-chlorophenyl)(pyridin-3-yl)methanamine

• ChemBase ID: 18687
• Molecular Formular: C12H11ClN2
• Molecular Mass: 218.68214
• Monoisotopic Mass: 218.06107604
• SMILES: C(c1cnccc1)(c1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)C(c1cccnc1)N
• InChI: InChI=1S/C12H11ClN2/c13-11-5-3-9(4-6-11)12(14)10-2-1-7-15-8-10/h1-8,12H,14H2
• InChIKey: BGUVQMLTPOSSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(pyridin-3-yl)methanamine
• IUPAC Traditional name: (4-chlorophenyl)(pyridin-3-yl)methanamine
• Synonyms: 1-(4-chlorophenyl)-1-(3-pyridinyl)methanamine; C-(4-Chloro-phenyl)-C-pyridin-3-yl-methylamine

Database IDs

• CAS Number: 883548-10-5
• MDL Number: MFCD08144803
• PubChem SID: 160981994
• PubChem CID: 6498817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5290272
• LogD (pH = 7.4): 0.9805632
• Log P: 2.2696266
• Molar Refractivity: 61.4621 cm^3
• Polarizability: 24.246418 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false