4-{[ethyl(propan-2-yl)amino]methyl}benzoic acid hydrochloride

• ChemBase ID: 267881
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: C(=O)(c1ccc(CN(C(C)C)CC)cc1)O.Cl
• Canonical SMILES: CCN(C(C)C)Cc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-4-14(10(2)3)9-11-5-7-12(8-6-11)13(15)16;/h5-8,10H,4,9H2,1-3H3,(H,15,16);1H
• InChIKey: IZWAPTOYUOCZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[ethyl(propan-2-yl)amino]methyl}benzoic acid hydrochloride
• IUPAC Traditional name: 4-{[ethyl(isopropyl)amino]methyl}benzoic acid hydrochloride
• Synonyms: 4-{[ethyl(propan-2-yl)amino]methyl}benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD16547666
• PubChem SID: 164323791
• PubChem CID: 47003145

CALCULATED PROPERTIES

• Acid pKa: 3.605593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0326094
• LogD (pH = 7.4): -0.029498031
• Log P: -0.028734997
• Molar Refractivity: 65.7729 cm^3
• Polarizability: 25.22216 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%