N-(3,3-dimethyl-4-phenylbutyl)-2,2-dimethyloxan-4-amine

• ChemBase ID: 222276
• Molecular Formular: C19H31NO
• Molecular Mass: 289.45554
• Monoisotopic Mass: 289.24056462
• SMILES: C1(OCCC(C1)NCCC(Cc1ccccc1)(C)C)(C)C
• Canonical SMILES: CC(Cc1ccccc1)(CCNC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C19H31NO/c1-18(2,14-16-8-6-5-7-9-16)11-12-20-17-10-13-21-19(3,4)15-17/h5-9,17,20H,10-15H2,1-4H3
• InChIKey: CIGPKBJGMUCIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,3-dimethyl-4-phenylbutyl)-2,2-dimethyloxan-4-amine
• IUPAC Traditional name: N-(3,3-dimethyl-4-phenylbutyl)-2,2-dimethyloxan-4-amine

Database IDs

• PubChem SID: 164278186
• PubChem CID: 42648987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71699035
• LogD (pH = 7.4): 0.96179754
• Log P: 3.9547973
• Molar Refractivity: 89.8192 cm^3
• Polarizability: 35.731716 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds