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

• ChemBase ID: 202599
• Molecular Formular: C13H27NO
• Molecular Mass: 213.35958
• Monoisotopic Mass: 213.20926449
• SMILES: C1(CC(OCC1)(CC)C)(C(C)C)CCN
• Canonical SMILES: NCCC1(CCOC(C1)(C)CC)C(C)C
• InChI: InChI=1S/C13H27NO/c1-5-12(4)10-13(6-8-14,11(2)3)7-9-15-12/h11H,5-10,14H2,1-4H3
• InChIKey: IEYBMVZVJJBDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258509
• PubChem CID: 4371711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60938025
• LogD (pH = 7.4): -0.17936043
• Log P: 2.4142518
• Molar Refractivity: 65.096 cm^3
• Polarizability: 26.180021 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds