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

• ChemBase ID: 18266
• Molecular Formular: C13H13ClN2
• Molecular Mass: 232.70872
• Monoisotopic Mass: 232.07672611
• SMILES: c1(c(Cl)cccc1)CNCc1ccncc1
• Canonical SMILES: Clc1ccccc1CNCc1ccncc1
• InChI: InChI=1S/C13H13ClN2/c14-13-4-2-1-3-12(13)10-16-9-11-5-7-15-8-6-11/h1-8,16H,9-10H2
• InChIKey: SGDXBICEGHWCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: (2-Chloro-benzyl)-pyridin-4-ylmethyl-amine

Database IDs

• MDL Number: MFCD04487844
• PubChem SID: 160981573
• PubChem CID: 964890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15329413
• LogD (pH = 7.4): 1.8885685
• Log P: 2.64244
• Molar Refractivity: 66.5665 cm^3
• Polarizability: 26.097277 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