N-[(2-methoxyphenyl)methyl]naphthalen-1-amine

• ChemBase ID: 29156
• Molecular Formular: C18H17NO
• Molecular Mass: 263.33368
• Monoisotopic Mass: 263.13101417
• SMILES: N(c1c2c(ccc1)cccc2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNc1cccc2c1cccc2
• InChI: InChI=1S/C18H17NO/c1-20-18-12-5-3-8-15(18)13-19-17-11-6-9-14-7-2-4-10-16(14)17/h2-12,19H,13H2,1H3
• InChIKey: OBABDNBILCMGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]naphthalen-1-amine
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]naphthalen-1-amine
• Synonyms: N-(2-Methoxybenzyl)-1-naphthalenamine

Database IDs

• MDL Number: MFCD04581835
• PubChem SID: 160992463
• PubChem CID: 961538

CALCULATED PROPERTIES

• Acid pKa: 19.800133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.999236
• LogD (pH = 7.4): 4.002264
• Log P: 4.0023026
• Molar Refractivity: 83.7778 cm^3
• Polarizability: 33.050568 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false