N-(2-aminoethyl)-3,4-dichlorobenzamide

• ChemBase ID: 256909
• Molecular Formular: C9H10Cl2N2O
• Molecular Mass: 233.0945
• Monoisotopic Mass: 232.01701831
• SMILES: C(=O)(c1cc(c(cc1)Cl)Cl)NCCN
• Canonical SMILES: NCCNC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H10Cl2N2O/c10-7-2-1-6(5-8(7)11)9(14)13-4-3-12/h1-2,5H,3-4,12H2,(H,13,14)
• InChIKey: BVSYYNFOBNEAHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3,4-dichlorobenzamide
• IUPAC Traditional name: N-(2-aminoethyl)-3,4-dichlorobenzamide
• Synonyms: N-(2-aminoethyl)-3,4-dichlorobenzamide

Database IDs

• MDL Number: MFCD09739749
• PubChem SID: 164312819
• PubChem CID: 13576900

CALCULATED PROPERTIES

• Acid pKa: 14.386935
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4830711
• LogD (pH = 7.4): -0.28911743
• Log P: 1.4586678
• Molar Refractivity: 57.5925 cm^3
• Polarizability: 22.20207 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.9

Product Information

• Purity: 95%