[(2R)-2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine

• ChemBase ID: 3012
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: CC(C)NC[C@@H](O)COc1cccc2c1cccc2
• Canonical SMILES: O[C@@H](COc1cccc2c1cccc2)CNC(C)C
• InChI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1
• InChIKey: AQHHHDLHHXJYJD-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine
• IUPAC Traditional name: β-timelets
• Synonyms: 1-(Isopropylamino)-3-(1-Naphthyloxy)-2-Propanol

Database IDs

• PubChem SID: 46504537; 160966459
• PubChem CID: 21138

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.08793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6095358
• LogD (pH = 7.4): 0.3584574
• Log P: 2.583696
• Molar Refractivity: 76.8257 cm^3
• Polarizability: 31.766071 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.03
• LOG S: -3.51
• Solubility (Water): 7.94e-02 g/l

DETAILS

DrugBank - DB03322

Drug information: experimental