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

• ChemBase ID: 193943
• Molecular Formular: C17H27NO
• Molecular Mass: 261.40238
• Monoisotopic Mass: 261.20926449
• SMILES: C1(C(c2ccc(cc2)C)CCN)CC(OCC1)(C)C
• Canonical SMILES: NCCC(c1ccc(cc1)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H27NO/c1-13-4-6-14(7-5-13)16(8-10-18)15-9-11-19-17(2,3)12-15/h4-7,15-16H,8-12,18H2,1-3H3
• InChIKey: GXWXGJWPSDTAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249853
• PubChem CID: 3129806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21917535
• LogD (pH = 7.4): 0.7474396
• Log P: 3.2389078
• Molar Refractivity: 81.2331 cm^3
• Polarizability: 31.957172 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds