N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine

• ChemBase ID: 13416
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: c1cc(c(c(c1)CNC1CCCC1)OC)OC
• Canonical SMILES: COc1c(CNC2CCCC2)cccc1OC
• InChI: InChI=1S/C14H21NO2/c1-16-13-9-5-6-11(14(13)17-2)10-15-12-7-3-4-8-12/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3
• InChIKey: PDRRFTJCMRGAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine
• Synonyms: Cyclopentyl-(2,3-dimethoxy-benzyl)-amine; N-(2,3-dimethoxybenzyl)cyclopentanamine

Database IDs

• CAS Number: 356094-55-8
• MDL Number: MFCD01469464
• PubChem SID: 160976723
• PubChem CID: 775319

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56450367
• LogD (pH = 7.4): 0.68719697
• Log P: 2.570954
• Molar Refractivity: 68.6456 cm^3
• Polarizability: 27.211508 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