N-[(3,4-dimethoxyphenyl)methyl]cyclopentanamine hydrochloride

• ChemBase ID: 11096
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: c1c(cc(c(c1)OC)OC)CNC1CCCC1.Cl
• Canonical SMILES: COc1cc(CNC2CCCC2)ccc1OC.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c1-16-13-8-7-11(9-14(13)17-2)10-15-12-5-3-4-6-12;/h7-9,12,15H,3-6,10H2,1-2H3;1H
• InChIKey: LZIWSMCZOQHSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]cyclopentanamine hydrochloride
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]cyclopentanamine hydrochloride
• Synonyms: Cyclopentyl-(3,4-dimethoxy-benzyl)-amine hydrochloride

Database IDs

• CAS Number: 210291-83-1
• MDL Number: MFCD06800487
• PubChem SID: 160974403
• PubChem CID: 45074750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6348507
• LogD (pH = 7.4): 0.22552636
• Log P: 2.570954
• Molar Refractivity: 68.6456 cm^3
• Polarizability: 27.211267 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