2-chloro-N-[3-(dimethylamino)propyl]acetamide hydrochloride

• ChemBase ID: 283985
• Molecular Formular: C7H16Cl2N2O
• Molecular Mass: 215.12074
• Monoisotopic Mass: 214.0639685
• SMILES: C(=O)(NCCCN(C)C)CCl.Cl
• Canonical SMILES: ClCC(=O)NCCCN(C)C.Cl
• InChI: InChI=1S/C7H15ClN2O.ClH/c1-10(2)5-3-4-9-7(11)6-8;/h3-6H2,1-2H3,(H,9,11);1H
• InChIKey: YPBDIMSIASEFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(dimethylamino)propyl]acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-[3-(dimethylamino)propyl]acetamide hydrochloride
• Synonyms: 2-chloro-N-[3-(dimethylamino)propyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD18426455
• PubChem SID: 180669516
• PubChem CID: 73994617

CALCULATED PROPERTIES

• Acid pKa: 13.521654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5145152
• LogD (pH = 7.4): -2.083315
• Log P: -0.19066419
• Molar Refractivity: 47.0003 cm^3
• Polarizability: 18.209368 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.404

Product Information

• Purity: 95%