2-amino-N-[(3-chlorophenyl)methyl]benzamide

• ChemBase ID: 279796
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: c1(C(=O)NCc2cc(Cl)ccc2)c(N)cccc1
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1ccccc1N
• InChI: InChI=1S/C14H13ClN2O/c15-11-5-3-4-10(8-11)9-17-14(18)12-6-1-2-7-13(12)16/h1-8H,9,16H2,(H,17,18)
• InChIKey: GQNVUHVSUQXDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(3-chlorophenyl)methyl]benzamide
• IUPAC Traditional name: 2-amino-N-[(3-chlorophenyl)methyl]benzamide
• Synonyms: 2-amino-N-(3-chlorobenzyl)benzamide

Database IDs

• MDL Number: MFCD08444910
• PubChem SID: 164335706
• PubChem CID: 16228342

CALCULATED PROPERTIES

• Acid pKa: 15.36484
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1965716
• LogD (pH = 7.4): 3.1971467
• Log P: 3.197154
• Molar Refractivity: 74.1509 cm^3
• Polarizability: 27.595823 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.235

Product Information

• Purity: 95%