2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethan-1-amine

• ChemBase ID: 186531
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(CC)C)CCN
• Canonical SMILES: NCCC1(CCOC(C1)(C)CC)c1ccc(cc1)OC
• InChI: InChI=1S/C17H27NO2/c1-4-16(2)13-17(9-11-18,10-12-20-16)14-5-7-15(19-3)8-6-14/h5-8H,4,9-13,18H2,1-3H3
• InChIKey: JSZSRSVBYOBTJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethanamine

Database IDs

• PubChem SID: 164242441
• PubChem CID: 3132828

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3606886
• LogD (pH = 7.4): 0.17307772
• Log P: 2.6587968
• Molar Refractivity: 82.5046 cm^3
• Polarizability: 32.682255 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