2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethan-1-amine

• ChemBase ID: 197805
• Molecular Formular: C14H29NO
• Molecular Mass: 227.38616
• Monoisotopic Mass: 227.22491455
• SMILES: C1(OCCC(C1)(CCC(C)C)CCN)(C)C
• Canonical SMILES: NCCC1(CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C14H29NO/c1-12(2)5-6-14(7-9-15)8-10-16-13(3,4)11-14/h12H,5-11,15H2,1-4H3
• InChIKey: NDWXIYYHLSYDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethanamine

Database IDs

• PubChem SID: 164253715
• PubChem CID: 3761800

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24277176
• LogD (pH = 7.4): 0.18706515
• Log P: 2.7808669
• Molar Refractivity: 69.774 cm^3
• Polarizability: 28.025713 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds