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

• ChemBase ID: 185396
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: c1(C(C2CC(OCC2)(C)C)CCN)c(OC)cccc1
• Canonical SMILES: NCCC(c1ccccc1OC)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H27NO2/c1-17(2)12-13(9-11-20-17)14(8-10-18)15-6-4-5-7-16(15)19-3/h4-7,13-14H,8-12,18H2,1-3H3
• InChIKey: YSDNSMKWEDSRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241306
• PubChem CID: 2877790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45191586
• LogD (pH = 7.4): 0.07638089
• Log P: 2.567815
• Molar Refractivity: 82.6551 cm^3
• Polarizability: 32.68493 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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