3-(2,2-dimethyloxan-4-yl)-4-methylpentan-1-amine

• ChemBase ID: 197421
• Molecular Formular: C13H27NO
• Molecular Mass: 213.35958
• Monoisotopic Mass: 213.20926449
• SMILES: C1(CC(OCC1)(C)C)C(C(C)C)CCN
• Canonical SMILES: NCCC(C1CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C13H27NO/c1-10(2)12(5-7-14)11-6-8-15-13(3,4)9-11/h10-12H,5-9,14H2,1-4H3
• InChIKey: WPYLQMXZEZDIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-4-methylpentan-1-amine
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-4-methylpentan-1-amine

Database IDs

• PubChem SID: 164253331
• PubChem CID: 3741343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7005335
• LogD (pH = 7.4): -0.2754153
• Log P: 2.32327
• Molar Refractivity: 65.2465 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

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