4-[(4-propylphenyl)amino]butanoic acid hydrochloride

• ChemBase ID: 259046
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: C(=O)(O)CCCNc1ccc(cc1)CCC.Cl
• Canonical SMILES: CCCc1ccc(cc1)NCCCC(=O)O.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-2-4-11-6-8-12(9-7-11)14-10-3-5-13(15)16;/h6-9,14H,2-5,10H2,1H3,(H,15,16);1H
• InChIKey: QFQPABIGCHLOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-propylphenyl)amino]butanoic acid hydrochloride
• IUPAC Traditional name: 4-[(4-propylphenyl)amino]butanoic acid hydrochloride
• Synonyms: 4-[(4-propylphenyl)amino]butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11857922
• PubChem SID: 164314956
• PubChem CID: 43810825

CALCULATED PROPERTIES

• Acid pKa: 4.6665998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7817674
• LogD (pH = 7.4): 0.2251868
• Log P: 1.8874078
• Molar Refractivity: 66.034 cm^3
• Polarizability: 24.789095 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.259

Product Information

• Purity: 95%