3-(2,2-dimethyloxan-4-yl)-6-methylheptan-1-amine

• ChemBase ID: 119504
• Molecular Formular: C15H31NO
• Molecular Mass: 241.41274
• Monoisotopic Mass: 241.24056462
• SMILES: C1(OCCC(C1)C(CCC(C)C)CCN)(C)C
• Canonical SMILES: NCCC(C1CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C15H31NO/c1-12(2)5-6-13(7-9-16)14-8-10-17-15(3,4)11-14/h12-14H,5-11,16H2,1-4H3
• InChIKey: JTVOKOLBCYUZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-6-methylheptan-1-amine
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-6-methylheptan-1-amine
• Synonyms: 3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-methylheptan-1-amine

Database IDs

• PubChem SID: 162107630
• PubChem CID: 4352689

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18859753
• LogD (pH = 7.4): 0.6135349
• Log P: 3.2124074
• Molar Refractivity: 74.4485 cm^3
• Polarizability: 29.871563 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds