N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine hydrochloride

• ChemBase ID: 19183
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: C1CC(CC1)NCc1cc(ccc1OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1CNC1CCCC1)OC.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c1-16-13-7-8-14(17-2)11(9-13)10-15-12-5-3-4-6-12;/h7-9,12,15H,3-6,10H2,1-2H3;1H
• InChIKey: QJOMJCOEMMASLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine hydrochloride
• IUPAC Traditional name: N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine hydrochloride
• Synonyms: Cyclopentyl-(2,5-dimethoxy-benzyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD08741484
• PubChem SID: 160982490
• PubChem CID: 45075204

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55853045
• LogD (pH = 7.4): 0.7125272
• Log P: 2.570954
• Molar Refractivity: 68.6456 cm^3
• Polarizability: 27.209017 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false