N-(4-aminobutyl)-2-chloroacetamide hydrochloride

• ChemBase ID: 243178
• Molecular Formular: C6H14Cl2N2O
• Molecular Mass: 201.09416
• Monoisotopic Mass: 200.04831844
• SMILES: C(=O)(NCCCCN)CCl.Cl
• Canonical SMILES: NCCCCNC(=O)CCl.Cl
• InChI: InChI=1S/C6H13ClN2O.ClH/c7-5-6(10)9-4-2-1-3-8;/h1-5,8H2,(H,9,10);1H
• InChIKey: YUJMLUUTGQFWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminobutyl)-2-chloroacetamide hydrochloride
• IUPAC Traditional name: N-(4-aminobutyl)-2-chloroacetamide hydrochloride
• Synonyms: N-(4-aminobutyl)-2-chloroacetamide hydrochloride

Database IDs

• MDL Number: MFCD22578610
• PubChem SID: 164299088
• PubChem CID: 71757189

CALCULATED PROPERTIES

• Acid pKa: 13.404429
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.503959
• LogD (pH = 7.4): -2.8817883
• Log P: -0.48892984
• Molar Refractivity: 41.5756 cm^3
• Polarizability: 16.37998 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.765

Product Information

• Purity: 95%