{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl}(3,3-diphenylpropyl)amine hydrochloride

• ChemBase ID: 183396
• Molecular Formular: C29H34ClNO3
• Molecular Mass: 480.03816
• Monoisotopic Mass: 479.22272163
• SMILES: c12cc(C3(CNCCC(c4ccccc4)c4ccccc4)CCOCC3)ccc1OCCO2.Cl
• Canonical SMILES: O1CCC(CC1)(CNCCC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C29H33NO3.ClH/c1-3-7-23(8-4-1)26(24-9-5-2-6-10-24)13-16-30-22-29(14-17-31-18-15-29)25-11-12-27-28(21-25)33-20-19-32-27;/h1-12,21,26,30H,13-20,22H2;1H
• InChIKey: XWTPUEVZVRYBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl}(3,3-diphenylpropyl)amine hydrochloride
• IUPAC Traditional name: {[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl}(3,3-diphenylpropyl)amine hydrochloride

Database IDs

• PubChem SID: 164239306
• PubChem CID: 2836317

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8986549
• LogD (pH = 7.4): 2.2938495
• Log P: 5.132372
• Molar Refractivity: 132.0496 cm^3
• Polarizability: 51.761555 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds