3,5-dimethyl-N-[(2-methylphenyl)methyl]aniline

• ChemBase ID: 28917
• Molecular Formular: C16H19N
• Molecular Mass: 225.32876
• Monoisotopic Mass: 225.15174961
• SMILES: N(c1cc(cc(c1)C)C)Cc1c(C)cccc1
• Canonical SMILES: Cc1cc(NCc2ccccc2C)cc(c1)C
• InChI: InChI=1S/C16H19N/c1-12-8-13(2)10-16(9-12)17-11-15-7-5-4-6-14(15)3/h4-10,17H,11H2,1-3H3
• InChIKey: DCRKUQMMZIFKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[(2-methylphenyl)methyl]aniline
• IUPAC Traditional name: 3,5-dimethyl-N-[(2-methylphenyl)methyl]aniline
• Synonyms: 3,5-Dimethyl-N-(2-methylbenzyl)aniline

Database IDs

• MDL Number: MFCD03210714
• PubChem SID: 160992224
• PubChem CID: 28308073

CALCULATED PROPERTIES

• Molar Refractivity: 75.988 cm^3
• Polarizability: 28.28102 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.692667
• LogD (pH = 7.4): 4.710529
• Log P: 4.710761

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false