[(4-chlorophenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 14811
• Molecular Formular: C13H13ClN2
• Molecular Mass: 232.70872
• Monoisotopic Mass: 232.07672611
• SMILES: c1(ccc(cc1)Cl)CNCc1cccnc1
• Canonical SMILES: Clc1ccc(cc1)CNCc1cccnc1
• InChI: InChI=1S/C13H13ClN2/c14-13-5-3-11(4-6-13)8-16-10-12-2-1-7-15-9-12/h1-7,9,16H,8,10H2
• InChIKey: FAAFCUORVZBCEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(4-chlorophenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (4-Chloro-benzyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD03176095
• PubChem SID: 160978118
• PubChem CID: 698968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1946417
• LogD (pH = 7.4): 1.4650424
• Log P: 2.64244
• Molar Refractivity: 66.5665 cm^3
• Polarizability: 26.092878 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false