2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethan-1-amine hydrochloride

• ChemBase ID: 182749
• Molecular Formular: C16H26ClNO2
• Molecular Mass: 299.83614
• Monoisotopic Mass: 299.16520676
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)(C)C)CCN.Cl
• Canonical SMILES: NCCC1(CCOC(C1)(C)C)c1ccccc1OC.Cl
• InChI: InChI=1S/C16H25NO2.ClH/c1-15(2)12-16(8-10-17,9-11-19-15)13-6-4-5-7-14(13)18-3;/h4-7H,8-12,17H2,1-3H3;1H
• InChIKey: SEEBNDMONNMSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine hydrochloride

Database IDs

• PubChem SID: 164238659
• PubChem CID: 52993267

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8832095
• LogD (pH = 7.4): -0.34941036
• Log P: 2.1362743
• Molar Refractivity: 77.9806 cm^3
• Polarizability: 30.839176 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds