3-methyl-4-(naphthalen-1-ylmethoxy)aniline

• ChemBase ID: 20342
• Molecular Formular: C18H17NO
• Molecular Mass: 263.33368
• Monoisotopic Mass: 263.13101417
• SMILES: c1(c(OCc2c3c(ccc2)cccc3)ccc(c1)N)C
• Canonical SMILES: Nc1ccc(c(c1)C)OCc1cccc2c1cccc2
• InChI: InChI=1S/C18H17NO/c1-13-11-16(19)9-10-18(13)20-12-15-7-4-6-14-5-2-3-8-17(14)15/h2-11H,12,19H2,1H3
• InChIKey: ARXQEEBHPXJTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(naphthalen-1-ylmethoxy)aniline
• IUPAC Traditional name: 3-methyl-4-(naphthalen-1-ylmethoxy)aniline
• Synonyms: 3-Methyl-4-(1-naphthylmethoxy)aniline

Database IDs

• MDL Number: MFCD08688284
• PubChem SID: 160983649
• PubChem CID: 26190014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0061536
• LogD (pH = 7.4): 4.2106647
• Log P: 4.21402
• Molar Refractivity: 83.3256 cm^3
• Polarizability: 32.970108 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false