N-(naphthalen-1-ylmethyl)aniline

• ChemBase ID: 247219
• Molecular Formular: C17H15N
• Molecular Mass: 233.3077
• Monoisotopic Mass: 233.12044949
• SMILES: c12c(CNc3ccccc3)cccc1cccc2
• Canonical SMILES: c1ccc(cc1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C17H15N/c1-2-10-16(11-3-1)18-13-15-9-6-8-14-7-4-5-12-17(14)15/h1-12,18H,13H2
• InChIKey: OPBAOMCCUSNABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(naphthalen-1-ylmethyl)aniline
• IUPAC Traditional name: N-(naphthalen-1-ylmethyl)aniline
• Synonyms: N-(naphthalen-1-ylmethyl)aniline

Database IDs

• MDL Number: MFCD01570883
• PubChem SID: 164303129
• PubChem CID: 588253

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1493087
• LogD (pH = 7.4): 4.1598377
• Log P: 4.1599736
• Molar Refractivity: 77.3146 cm^3
• Polarizability: 30.621313 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 4.263

Product Information

• Purity: 95%