benzyl[(3-methylphenyl)methyl]amine hydrochloride

• ChemBase ID: 21799
• Molecular Formular: C15H18ClN
• Molecular Mass: 247.76312
• Monoisotopic Mass: 247.11277726
• SMILES: N(Cc1cc(ccc1)C)Cc1ccccc1.Cl
• Canonical SMILES: Cc1cccc(c1)CNCc1ccccc1.Cl
• InChI: InChI=1S/C15H17N.ClH/c1-13-6-5-9-15(10-13)12-16-11-14-7-3-2-4-8-14;/h2-10,16H,11-12H2,1H3;1H
• InChIKey: NSMQBJXUTMVAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(3-methylphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: benzyl[(3-methylphenyl)methyl]amine hydrochloride
• Synonyms: N-Benzyl(3-methylphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD03930957
• PubChem SID: 160985106
• PubChem CID: 15945460

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6706956
• LogD (pH = 7.4): 2.025743
• Log P: 3.769489
• Molar Refractivity: 68.9598 cm^3
• Polarizability: 27.006205 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false