N-[(2,3,4-trimethoxyphenyl)methyl]cyclopentanamine

• ChemBase ID: 13417
• Molecular Formular: C15H23NO3
• Molecular Mass: 265.34802
• Monoisotopic Mass: 265.1677936
• SMILES: c1(CNC2CCCC2)ccc(c(c1OC)OC)OC
• Canonical SMILES: COc1c(CNC2CCCC2)ccc(c1OC)OC
• InChI: InChI=1S/C15H23NO3/c1-17-13-9-8-11(14(18-2)15(13)19-3)10-16-12-6-4-5-7-12/h8-9,12,16H,4-7,10H2,1-3H3
• InChIKey: WQFRXDPSYHVMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3,4-trimethoxyphenyl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(2,3,4-trimethoxyphenyl)methyl]cyclopentanamine
• Synonyms: N-(2,3,4-trimethoxybenzyl)cyclopentanamine; Cyclopentyl-(2,3,4-trimethoxy-benzyl)-amine

Database IDs

• CAS Number: 418788-93-9
• MDL Number: MFCD01469478
• PubChem SID: 160976724
• PubChem CID: 775284

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70603687
• LogD (pH = 7.4): 0.5954639
• Log P: 2.4132826
• Molar Refractivity: 75.1088 cm^3
• Polarizability: 29.725582 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false