benzyl({2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl})amine

• ChemBase ID: 203167
• Molecular Formular: C21H35NO
• Molecular Mass: 317.5087
• Monoisotopic Mass: 317.27186475
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccccc1)(C)C
• Canonical SMILES: CC(CCC1(CCNCc2ccccc2)CCOC(C1)(C)C)C
• InChI: InChI=1S/C21H35NO/c1-18(2)10-11-21(13-15-23-20(3,4)17-21)12-14-22-16-19-8-6-5-7-9-19/h5-9,18,22H,10-17H2,1-4H3
• InChIKey: UAIVMRDNRRREDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: benzyl({2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl})amine

Database IDs

• PubChem SID: 164259077
• PubChem CID: 3721428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7204102
• LogD (pH = 7.4): 2.4440923
• Log P: 4.93792
• Molar Refractivity: 99.1612 cm^3
• Polarizability: 39.501858 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds