3-(2-ethyl-2-methyloxan-4-yl)-3-phenylpropan-1-amine

• ChemBase ID: 186547
• Molecular Formular: C17H27NO
• Molecular Mass: 261.40238
• Monoisotopic Mass: 261.20926449
• SMILES: C1(C(c2ccccc2)CCN)CC(OCC1)(CC)C
• Canonical SMILES: NCCC(c1ccccc1)C1CCOC(C1)(C)CC
• InChI: InChI=1S/C17H27NO/c1-3-17(2)13-15(10-12-19-17)16(9-11-18)14-7-5-4-6-8-14/h4-8,15-16H,3,9-13,18H2,1-2H3
• InChIKey: XFYDEOVNLBSXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-2-methyloxan-4-yl)-3-phenylpropan-1-amine
• IUPAC Traditional name: 3-(2-ethyl-2-methyloxan-4-yl)-3-phenylpropan-1-amine

Database IDs

• PubChem SID: 164242457
• PubChem CID: 3828813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22827636
• LogD (pH = 7.4): 0.7565406
• Log P: 3.2480087
• Molar Refractivity: 80.7159 cm^3
• Polarizability: 32.03777 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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