N-[(4-methylphenyl)methyl]cyclopentanamine hydrochloride

• ChemBase ID: 55190
• Molecular Formular: C13H20ClN
• Molecular Mass: 225.7576
• Monoisotopic Mass: 225.12842733
• SMILES: c1cc(ccc1C)CNC1CCCC1.Cl
• Canonical SMILES: Cc1ccc(cc1)CNC1CCCC1.Cl
• InChI: InChI=1S/C13H19N.ClH/c1-11-6-8-12(9-7-11)10-14-13-4-2-3-5-13;/h6-9,13-14H,2-5,10H2,1H3;1H
• InChIKey: HPLVXXMDIYPLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)methyl]cyclopentanamine hydrochloride
• IUPAC Traditional name: N-[(4-methylphenyl)methyl]cyclopentanamine hydrochloride
• Synonyms: N-(4-Methylbenzyl)cyclopentanamine hydrochloride

Database IDs

• CAS Number: 70000-57-6
• MDL Number: MFCD07105721
• PubChem SID: 162059953
• PubChem CID: 17289668

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.1767504
• LogD (pH = 7.4): 0.8162236
• Log P: 3.3997178
• Molar Refractivity: 60.7604 cm^3
• Polarizability: 24.003328 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false