N-(2-aminoethyl)-2-chlorobenzamide

• ChemBase ID: 312670
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: c1(C(=O)NCCN)c(Cl)cccc1
• Canonical SMILES: NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C9H11ClN2O/c10-8-4-2-1-3-7(8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)
• InChIKey: RUVWGQHNZCDFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65389-77-7
• MDL Number: MFCD04371105

CALCULATED PROPERTIES

• 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