butyl(2-chloroethyl)methylamine hydrochloride

• ChemBase ID: 10740
• Molecular Formular: C7H17Cl2N
• Molecular Mass: 186.12258
• Monoisotopic Mass: 185.07380491
• SMILES: CCCCN(CCCl)C.Cl
• Canonical SMILES: CCCCN(CCCl)C.Cl
• InChI: InChI=1S/C7H16ClN.ClH/c1-3-4-6-9(2)7-5-8;/h3-7H2,1-2H3;1H
• InChIKey: OPNUBWBPOZDXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(2-chloroethyl)methylamine hydrochloride
• IUPAC Traditional name: butyl(2-chloroethyl)methylamine hydrochloride
• Synonyms: 2-(N-Methyl-N-butylamino)ethyl chloride hydrochloride

Database IDs

• CAS Number: 115571-72-7
• MDL Number: MFCD00050521
• PubChem SID: 160974047
• PubChem CID: 45074732

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.70005417
• LogD (pH = 7.4): 1.0505099
• Log P: 2.1785583
• Molar Refractivity: 43.205 cm^3
• Polarizability: 16.96295 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%