N-(2-aminoethyl)-2-chlorobenzamide hydrochloride

• ChemBase ID: 255860
• Molecular Formular: C9H12Cl2N2O
• Molecular Mass: 235.11038
• Monoisotopic Mass: 234.03266837
• SMILES: c1(C(=O)NCCN)c(Cl)cccc1.Cl
• Canonical SMILES: NCCNC(=O)c1ccccc1Cl.Cl
• InChI: InChI=1S/C9H11ClN2O.ClH/c10-8-4-2-1-3-7(8)9(13)12-6-5-11;/h1-4H,5-6,11H2,(H,12,13);1H
• InChIKey: RBXHARJYLYRYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2-chlorobenzamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-2-chlorobenzamide hydrochloride
• Synonyms: N-(2-aminoethyl)-2-chlorobenzamide hydrochloride

Database IDs

• MDL Number: MFCD11099405
• PubChem SID: 164311770
• PubChem CID: 13028011

CALCULATED PROPERTIES

• Acid pKa: 13.594643
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0871153
• LogD (pH = 7.4): -0.89316016
• Log P: 0.854623
• Molar Refractivity: 52.7877 cm^3
• Polarizability: 20.26514 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.459

Product Information

• Purity: 95%