{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl}(2-hydroxy-3-phenoxypropyl)amine hydrochloride

• ChemBase ID: 180887
• Molecular Formular: C23H30ClNO4
• Molecular Mass: 419.9416
• Monoisotopic Mass: 419.18633613
• SMILES: c12cc(C3(CNCC(COc4ccccc4)O)CCCC3)ccc1OCCO2.Cl
• Canonical SMILES: OC(COc1ccccc1)CNCC1(CCCC1)c1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C23H29NO4.ClH/c25-19(16-28-20-6-2-1-3-7-20)15-24-17-23(10-4-5-11-23)18-8-9-21-22(14-18)27-13-12-26-21;/h1-3,6-9,14,19,24-25H,4-5,10-13,15-17H2;1H
• InChIKey: GOBHRVIREAGBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236797
• PubChem CID: 5338113

CALCULATED PROPERTIES

• Acid pKa: 14.088219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34914616
• LogD (pH = 7.4): 1.4773892
• Log P: 3.5154881
• Molar Refractivity: 107.8026 cm^3
• Polarizability: 42.81787 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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