2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethan-1-amine

• ChemBase ID: 194610
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CCN
• Canonical SMILES: NCCC1(CCOC(C1)C(C)C)c1ccccc1OC
• InChI: InChI=1S/C17H27NO2/c1-13(2)16-12-17(8-10-18,9-11-20-16)14-6-4-5-7-15(14)19-3/h4-7,13,16H,8-12,18H2,1-3H3
• InChIKey: UBPJRGWVQZCLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]ethanamine

Database IDs

• PubChem SID: 164250520
• PubChem CID: 3820476

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27629113
• LogD (pH = 7.4): 0.25750428
• Log P: 2.743193
• Molar Refractivity: 82.338 cm^3
• Polarizability: 32.683853 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds