2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)ethan-1-amine

• ChemBase ID: 191065
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: C1(CC(OCC1)(CC)C)(c1ccccc1)CCN
• Canonical SMILES: NCCC1(CCOC(C1)(C)CC)c1ccccc1
• InChI: InChI=1S/C16H25NO/c1-3-15(2)13-16(9-11-17,10-12-18-15)14-7-5-4-6-8-14/h4-8H,3,9-13,17H2,1-2H3
• InChIKey: FHRPULWHPSYQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)ethanamine

Database IDs

• PubChem SID: 164246975
• PubChem CID: 3756559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20301732
• LogD (pH = 7.4): 0.33074898
• Log P: 2.816468
• Molar Refractivity: 76.0414 cm^3
• Polarizability: 30.190237 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds