(2-chloropropyl)diethylamine hydrochloride

• ChemBase ID: 74393
• Molecular Formular: C7H17Cl2N
• Molecular Mass: 186.12258
• Monoisotopic Mass: 185.07380491
• SMILES: N(CC)(CC)CC(Cl)C.Cl
• Canonical SMILES: CCN(CC(Cl)C)CC.Cl
• InChI: InChI=1S/C7H16ClN.ClH/c1-4-9(5-2)6-7(3)8;/h7H,4-6H2,1-3H3;1H
• InChIKey: WNKXRJOYUCAQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloropropyl)diethylamine hydrochloride
• IUPAC Traditional name: (2-chloropropyl)diethylamine hydrochloride
• Synonyms: 2-Chloro-N,N-diethylpropanamine hydrochloride 98%

Database IDs

• CAS Number: 869-25-0
• MDL Number: MFCD01694968
• PubChem SID: 162039312
• PubChem CID: 14027786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.0564024
• LogD (pH = 7.4): 0.6419978
• Log P: 1.9848503
• Molar Refractivity: 43.2474 cm^3
• Polarizability: 16.963919 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true