benzyl[2-(2-methylphenyl)ethyl]amine

• ChemBase ID: 28994
• Molecular Formular: C16H19N
• Molecular Mass: 225.32876
• Monoisotopic Mass: 225.15174961
• SMILES: c1(c(CCNCc2ccccc2)cccc1)C
• Canonical SMILES: Cc1ccccc1CCNCc1ccccc1
• InChI: InChI=1S/C16H19N/c1-14-7-5-6-10-16(14)11-12-17-13-15-8-3-2-4-9-15/h2-10,17H,11-13H2,1H3
• InChIKey: NJVZFDFLJDKUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[2-(2-methylphenyl)ethyl]amine
• IUPAC Traditional name: benzyl[2-(2-methylphenyl)ethyl]amine
• Synonyms: N-Benzyl-2-(2-methylphenyl)-1-ethanamine

Database IDs

• MDL Number: MFCD04231278
• PubChem SID: 160992301
• PubChem CID: 28308157

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.84602886
• LogD (pH = 7.4): 1.6385136
• Log P: 4.0581503
• Molar Refractivity: 73.7148 cm^3
• Polarizability: 28.773382 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false