4-[(naphthalen-1-yl)amino]butan-1-ol

• ChemBase ID: 12982
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: c1ccc2c(c1)c(ccc2)NCCCCO
• Canonical SMILES: OCCCCNc1cccc2c1cccc2
• InChI: InChI=1S/C14H17NO/c16-11-4-3-10-15-14-9-5-7-12-6-1-2-8-13(12)14/h1-2,5-9,15-16H,3-4,10-11H2
• InChIKey: ZHKPFNWNKYUXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(naphthalen-1-yl)amino]butan-1-ol
• IUPAC Traditional name: 4-(naphthalen-1-ylamino)butan-1-ol
• Synonyms: 4-(Naphthalen-1-ylamino)-butan-1-ol

Database IDs

• MDL Number: MFCD03211265
• PubChem SID: 160976289
• PubChem CID: 646092

CALCULATED PROPERTIES

• Acid pKa: 15.972559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.270117
• LogD (pH = 7.4): 2.3220174
• Log P: 2.322721
• Molar Refractivity: 68.5043 cm^3
• Polarizability: 27.040972 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false