{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}[(2E)-3-phenylprop-2-en-1-yl]amine

• ChemBase ID: 212625
• Molecular Formular: C21H33NO
• Molecular Mass: 315.49282
• Monoisotopic Mass: 315.25621468
• SMILES: C1(CC(OCC1)(C)C)(C(C)C)CCNC/C=C/c1ccccc1
• Canonical SMILES: CC(C1(CCNC/C=C/c2ccccc2)CCOC(C1)(C)C)C
• InChI: InChI=1S/C21H33NO/c1-18(2)21(13-16-23-20(3,4)17-21)12-15-22-14-8-11-19-9-6-5-7-10-19/h5-11,18,22H,12-17H2,1-4H3/b11-8+
• InChIKey: RZZSOZXENAQHQI-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}[(2E)-3-phenylprop-2-en-1-yl]amine
• IUPAC Traditional name: [2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl][(2E)-3-phenylprop-2-en-1-yl]amine

Database IDs

• PubChem SID: 164268535
• PubChem CID: 6235871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4667013
• LogD (pH = 7.4): 2.4437943
• Log P: 4.6586986
• Molar Refractivity: 100.2778 cm^3
• Polarizability: 39.34818 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds