4-[bis(2-chloroethyl)amino]benzamide

• ChemBase ID: 251244
• Molecular Formular: C11H14Cl2N2O
• Molecular Mass: 261.14766
• Monoisotopic Mass: 260.04831844
• SMILES: C(=O)(c1ccc(N(CCCl)CCCl)cc1)N
• Canonical SMILES: ClCCN(c1ccc(cc1)C(=O)N)CCCl
• InChI: InChI=1S/C11H14Cl2N2O/c12-5-7-15(8-6-13)10-3-1-9(2-4-10)11(14)16/h1-4H,5-8H2,(H2,14,16)
• InChIKey: ZNHHOAIGZOAPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(2-chloroethyl)amino]benzamide
• IUPAC Traditional name: 4-[bis(2-chloroethyl)amino]benzamide
• Synonyms: 4-[bis(2-chloroethyl)amino]benzamide

Database IDs

• MDL Number: MFCD00680258
• PubChem SID: 164307154
• PubChem CID: 74894

CALCULATED PROPERTIES

• Acid pKa: 15.260392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2609055
• LogD (pH = 7.4): 2.2609096
• Log P: 2.2609096
• Molar Refractivity: 68.2516 cm^3
• Polarizability: 25.362787 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 45°C
• Hydrophobicity(logP): 2.199

Product Information

• Purity: 95%