4-methyl-N-[2-(naphthalen-1-yl)ethyl]aniline

• ChemBase ID: 28982
• Molecular Formular: C19H19N
• Molecular Mass: 261.36086
• Monoisotopic Mass: 261.15174961
• SMILES: c12c(CCNc3ccc(cc3)C)cccc1cccc2
• Canonical SMILES: Cc1ccc(cc1)NCCc1cccc2c1cccc2
• InChI: InChI=1S/C19H19N/c1-15-9-11-18(12-10-15)20-14-13-17-7-4-6-16-5-2-3-8-19(16)17/h2-12,20H,13-14H2,1H3
• InChIKey: CBEPUXDVAVZKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-(naphthalen-1-yl)ethyl]aniline
• IUPAC Traditional name: 4-methyl-N-[2-(naphthalen-1-yl)ethyl]aniline
• Synonyms: N-(4-Methylphenyl)-N-[2-(1-naphthyl)ethyl]amine

Database IDs

• MDL Number: MFCD10687640
• PubChem SID: 160992289
• PubChem CID: 28308139

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7516394
• LogD (pH = 7.4): 4.958656
• Log P: 4.9620566
• Molar Refractivity: 87.1108 cm^3
• Polarizability: 34.144493 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