3-[(naphthalen-1-ylmethyl)amino]propan-1-ol

• ChemBase ID: 121500
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: c12c(CNCCCO)cccc1cccc2
• Canonical SMILES: OCCCNCc1cccc2c1cccc2
• InChI: InChI=1S/C14H17NO/c16-10-4-9-15-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-3,5-8,15-16H,4,9-11H2
• InChIKey: ZTOYLCZWOWPRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(naphthalen-1-ylmethyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(naphthalen-1-ylmethyl)amino]propan-1-ol
• Synonyms: 3-[(1-naphthylmethyl)amino]propan-1-ol; 3-((naphthalen-1-ylmethyl)amino)propan-1-ol

Database IDs

• CAS Number: 14131-11-4
• MDL Number: MFCD04567309
• PubChem SID: 162215853
• PubChem CID: 664896

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3054415
• LogD (pH = 7.4): -0.3616177
• Log P: 1.8909291
• Molar Refractivity: 66.9139 cm^3
• Polarizability: 27.451807 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true