4-{[(2,2-dimethyloxan-4-yl)amino]methyl}phenol hydrochloride

• ChemBase ID: 184812
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: C1(OCCC(C1)NCc1ccc(cc1)O)(C)C.Cl
• Canonical SMILES: Oc1ccc(cc1)CNC1CCOC(C1)(C)C.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c1-14(2)9-12(7-8-17-14)15-10-11-3-5-13(16)6-4-11;/h3-6,12,15-16H,7-10H2,1-2H3;1H
• InChIKey: IYBYISWRWPOEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,2-dimethyloxan-4-yl)amino]methyl}phenol hydrochloride
• IUPAC Traditional name: 4-{[(2,2-dimethyloxan-4-yl)amino]methyl}phenol hydrochloride

Database IDs

• PubChem SID: 164240722
• PubChem CID: 52993399

CALCULATED PROPERTIES

• Acid pKa: 9.123531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3108865
• LogD (pH = 7.4): -0.37944105
• Log P: 1.0531951
• Molar Refractivity: 68.8194 cm^3
• Polarizability: 27.153692 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds