[(2,2-dimethyloxan-4-yl)methyl](2-methylpropyl)amine

• ChemBase ID: 202589
• Molecular Formular: C12H25NO
• Molecular Mass: 199.333
• Monoisotopic Mass: 199.19361443
• SMILES: C1(OCCC(C1)CNCC(C)C)(C)C
• Canonical SMILES: CC(CNCC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C12H25NO/c1-10(2)8-13-9-11-5-6-14-12(3,4)7-11/h10-11,13H,5-9H2,1-4H3
• InChIKey: PDIAUMAGVLKNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2-dimethyloxan-4-yl)methyl](2-methylpropyl)amine
• IUPAC Traditional name: [(2,2-dimethyloxan-4-yl)methyl](2-methylpropyl)amine

Database IDs

• PubChem SID: 164258499
• PubChem CID: 3751997

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0695025
• LogD (pH = 7.4): -0.9270227
• Log P: 2.1703632
• Molar Refractivity: 60.7881 cm^3
• Polarizability: 24.334522 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds