4-[(cyclopentylamino)methyl]benzoic acid hydrochloride

• ChemBase ID: 124119
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(=O)(c1ccc(CNC2CCCC2)cc1)O.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)CNC1CCCC1.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c15-13(16)11-7-5-10(6-8-11)9-14-12-3-1-2-4-12;/h5-8,12,14H,1-4,9H2,(H,15,16);1H
• InChIKey: XVFNZQIKAKFBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyclopentylamino)methyl]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[(cyclopentylamino)methyl]benzoic acid hydrochloride
• Synonyms: 4-((cyclopentylamino)methyl)benzoic acid hydrochloride

Database IDs

• PubChem SID: 162218472
• PubChem CID: 17157246

CALCULATED PROPERTIES

• Acid pKa: 3.782019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.065687686
• LogD (pH = 7.4): 0.07152905
• Log P: 0.0719458
• Molar Refractivity: 62.9754 cm^3
• Polarizability: 24.491888 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl