3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine hydrochloride

• ChemBase ID: 185666
• Molecular Formular: C17H28ClNO2
• Molecular Mass: 313.86272
• Monoisotopic Mass: 313.18085682
• SMILES: C1(C(c2ccc(cc2)OC)CCN)CC(OCC1)(C)C.Cl
• Canonical SMILES: NCCC(c1ccc(cc1)OC)C1CCOC(C1)(C)C.Cl
• InChI: InChI=1S/C17H27NO2.ClH/c1-17(2)12-14(9-11-20-17)16(8-10-18)13-4-6-15(19-3)7-5-13;/h4-7,14,16H,8-12,18H2,1-3H3;1H
• InChIKey: CGAFKIZQXQTGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine hydrochloride

Database IDs

• PubChem SID: 164241576
• PubChem CID: 52993436

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4519173
• LogD (pH = 7.4): 0.07634694
• Log P: 2.567815
• Molar Refractivity: 82.6551 cm^3
• Polarizability: 32.683365 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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