[2-hydroxy-3-(naphthalen-1-yloxy)propyl](methyl)amine hydrochloride

• ChemBase ID: 123853
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: c12c(OCC(O)CNC)cccc1cccc2.Cl
• Canonical SMILES: CNCC(COc1cccc2c1cccc2)O.Cl
• InChI: InChI=1S/C14H17NO2.ClH/c1-15-9-12(16)10-17-14-8-4-6-11-5-2-3-7-13(11)14;/h2-8,12,15-16H,9-10H2,1H3;1H
• InChIKey: QIGWWFPODGZYSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3-(naphthalen-1-yloxy)propyl](methyl)amine hydrochloride
• IUPAC Traditional name: [2-hydroxy-3-(naphthalen-1-yloxy)propyl](methyl)amine hydrochloride
• Synonyms: 1-(methylamino)-3-(naphthalen-1-yloxy)propan-2-ol hydrochloride

Database IDs

• PubChem SID: 162218206
• PubChem CID: 51051919

CALCULATED PROPERTIES

• Acid pKa: 14.088817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3615762
• LogD (pH = 7.4): -0.26108965
• Log P: 1.810313
• Molar Refractivity: 67.6583 cm^3
• Polarizability: 28.0723 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl