1-[(naphthalen-1-ylmethyl)amino]propan-2-ol hydrochloride

• ChemBase ID: 13314
• Molecular Formular: C14H18ClNO
• Molecular Mass: 251.75182
• Monoisotopic Mass: 251.10769188
• SMILES: c1ccc2c(c1)c(ccc2)CNCC(C)O.Cl
• Canonical SMILES: CC(CNCc1cccc2c1cccc2)O.Cl
• InChI: InChI=1S/C14H17NO.ClH/c1-11(16)9-15-10-13-7-4-6-12-5-2-3-8-14(12)13;/h2-8,11,15-16H,9-10H2,1H3;1H
• InChIKey: PYBOCRRTJDZFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(naphthalen-1-ylmethyl)amino]propan-2-ol hydrochloride
• IUPAC Traditional name: 1-[(naphthalen-1-ylmethyl)amino]propan-2-ol hydrochloride
• Synonyms: 1-[(Naphthalen-1-ylmethyl)-amino]-propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD06801126
• PubChem SID: 160976621
• PubChem CID: 9549578

CALCULATED PROPERTIES

• Acid pKa: 15.29605
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9392294
• LogD (pH = 7.4): 0.07409488
• Log P: 2.2475445
• Molar Refractivity: 66.4673 cm^3
• Polarizability: 27.451807 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false