(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(1-phenylcyclopentyl)methyl]amine hydrochloride

• ChemBase ID: 201497
• Molecular Formular: C21H26ClNO2
• Molecular Mass: 359.88964
• Monoisotopic Mass: 359.16520676
• SMILES: O1c2c(OCC1CNCC1(c3ccccc3)CCCC1)cccc2.Cl
• Canonical SMILES: c1ccc(cc1)C1(CNCC2COc3c(O2)cccc3)CCCC1.Cl
• InChI: InChI=1S/C21H25NO2.ClH/c1-2-8-17(9-3-1)21(12-6-7-13-21)16-22-14-18-15-23-19-10-4-5-11-20(19)24-18;/h1-5,8-11,18,22H,6-7,12-16H2;1H
• InChIKey: FAVHVFFYSYPMKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(1-phenylcyclopentyl)methyl]amine hydrochloride
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(1-phenylcyclopentyl)methyl]amine hydrochloride

Database IDs

• PubChem SID: 164257407
• PubChem CID: 6456087

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1823525
• LogD (pH = 7.4): 2.2325442
• Log P: 4.363261
• Molar Refractivity: 95.0471 cm^3
• Polarizability: 37.863785 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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