N-benzyl-3-methylaniline hydrochloride

• ChemBase ID: 243975
• Molecular Formular: C14H16ClN
• Molecular Mass: 233.73654
• Monoisotopic Mass: 233.0971272
• SMILES: N(c1cc(ccc1)C)Cc1ccccc1.Cl
• Canonical SMILES: Cc1cccc(c1)NCc1ccccc1.Cl
• InChI: InChI=1S/C14H15N.ClH/c1-12-6-5-9-14(10-12)15-11-13-7-3-2-4-8-13;/h2-10,15H,11H2,1H3;1H
• InChIKey: BZSOHAIPPDANRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-methylaniline hydrochloride
• IUPAC Traditional name: N-benzyl-3-methylaniline hydrochloride
• Synonyms: N-benzyl-N-(3-methylphenyl)amine hydrochloride

Database IDs

• CAS Number: 5405-17-4
• MDL Number: MFCD08448127
• PubChem SID: 164299885
• PubChem CID: 43810430

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6695151
• LogD (pH = 7.4): 3.6837342
• Log P: 3.6839185
• Molar Refractivity: 65.9056 cm^3
• Polarizability: 24.750942 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 3.588

Product Information

• Purity: 95%
• Salt Data: HCl