2-{[(naphthalen-1-yl)amino]methyl}phenol

• ChemBase ID: 57688
• Molecular Formular: C17H15NO
• Molecular Mass: 249.3071
• Monoisotopic Mass: 249.11536411
• SMILES: N(c1c2c(ccc1)cccc2)Cc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1CNc1cccc2c1cccc2
• InChI: InChI=1S/C17H15NO/c19-17-11-4-2-7-14(17)12-18-16-10-5-8-13-6-1-3-9-15(13)16/h1-11,18-19H,12H2
• InChIKey: XEDQHQRJZJKBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(naphthalen-1-yl)amino]methyl}phenol
• IUPAC Traditional name: 2-[(naphthalen-1-ylamino)methyl]phenol
• Synonyms: 2-[(1-Naphthylamino)methyl]phenol

Database IDs

• MDL Number: MFCD00666636
• PubChem SID: 162062451
• PubChem CID: 4583454

CALCULATED PROPERTIES

• Acid pKa: 9.230767
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.853259
• LogD (pH = 7.4): 3.8500428
• Log P: 3.8564086
• Molar Refractivity: 79.2955 cm^3
• Polarizability: 31.12696 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false