(2-chloroethyl)dimethylamine hydrate hydrochloride

• ChemBase ID: 293216
• Molecular Formular: C4H13Cl2NO
• Molecular Mass: 162.05812
• Monoisotopic Mass: 161.0374194
• SMILES: ClCCN(C)C.Cl.O
• Canonical SMILES: ClCCN(C)C.O.Cl
• InChI: InChI=1S/C4H10ClN.ClH.H2O/c1-6(2)4-3-5;;/h3-4H2,1-2H3;1H;1H2
• InChIKey: BLYCEKCSTJSYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroethyl)dimethylamine hydrate hydrochloride
• IUPAC Traditional name: dimethylaminoethyl chloride hydrate hydrochloride
• Synonyms: 2-Chloro-N,N-dimethylethanamine hydrochloride hydrate

Database IDs

• PubChem SID: 180678747
• PubChem CID: 71607204

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.5140041
• LogD (pH = 7.4): 0.23573531
• Log P: 0.8546593
• Molar Refractivity: 29.3314 cm^3
• Polarizability: 11.444192 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%