N-[(4-methoxyphenyl)methyl]cyclopentanamine

• ChemBase ID: 299155
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: C1(CCCC1)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC1CCCC1
• InChI: InChI=1S/C13H19NO/c1-15-13-8-6-11(7-9-13)10-14-12-4-2-3-5-12/h6-9,12,14H,2-5,10H2,1H3
• InChIKey: LVSGBNFVCJKBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]cyclopentanamine
• Synonyms: N-(4-Methoxybenzyl)cyclopentylamine; N-Cyclopentyl-4-methoxybenzylamine

Database IDs

• MDL Number: MFCD01469367
• PubChem SID: 180684686
• PubChem CID: 775276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4873563
• LogD (pH = 7.4): 0.2570741
• Log P: 2.7286253
• Molar Refractivity: 62.1824 cm^3
• Polarizability: 24.712488 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501

Product Information

• Purity: 97%