4-{[ethyl(propyl)amino]methyl}benzoic acid hydrochloride

• ChemBase ID: 267773
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: C(=O)(c1ccc(CN(CC)CCC)cc1)O.Cl
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)O)CC.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-3-9-14(4-2)10-11-5-7-12(8-6-11)13(15)16;/h5-8H,3-4,9-10H2,1-2H3,(H,15,16);1H
• InChIKey: BEUCAXSVDVILJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[ethyl(propyl)amino]methyl}benzoic acid hydrochloride
• IUPAC Traditional name: 4-{[ethyl(propyl)amino]methyl}benzoic acid hydrochloride
• Synonyms: 4-{[ethyl(propyl)amino]methyl}benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD16547642
• PubChem SID: 164323683
• PubChem CID: 47003113

CALCULATED PROPERTIES

• Acid pKa: 3.6164248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.073256016
• LogD (pH = 7.4): 0.07636726
• Log P: 0.07719695
• Molar Refractivity: 65.8781 cm^3
• Polarizability: 25.222162 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.036

Product Information

• Purity: 95%