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

• ChemBase ID: 30335
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)(CC)C)CCN
• Canonical SMILES: NCCC1(CCOC(C1)(C)CC)c1ccccc1OC
• InChI: InChI=1S/C17H27NO2/c1-4-16(2)13-17(9-11-18,10-12-20-16)14-7-5-6-8-15(14)19-3/h5-8H,4,9-13,18H2,1-3H3
• InChIKey: PIZPJDAJWPLXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine
• Synonyms: 2-[2-Ethyl-4-(2-methoxy-phenyl)-2-methyl-tetrahydro-pyran-4-yl]-ethylamine

Database IDs

• MDL Number: MFCD01897900
• PubChem SID: 160993642
• PubChem CID: 3620598

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3606871
• LogD (pH = 7.4): 0.17311208
• Log P: 2.6587968
• Molar Refractivity: 82.5046 cm^3
• Polarizability: 32.683838 Å^3
• Polar Surface Area: 44.48 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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