(2-chloropropyl)dimethylamine

• ChemBase ID: 104934
• Molecular Formular: C5H12ClN
• Molecular Mass: 121.60848
• Monoisotopic Mass: 121.06582707
• SMILES: CC(Cl)CN(C)C
• Canonical SMILES: CN(CC(Cl)C)C
• InChI: InChI=1S/C5H12ClN/c1-5(6)4-7(2)3/h5H,4H2,1-3H3
• InChIKey: GYXWNSDLDXGMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloropropyl)dimethylamine
• IUPAC Traditional name: (2-chloropropyl)dimethylamine
• Synonyms: 2-Chloro-N,N-dimethylpropylamine; β-DIMETHYLAMINOISOPROPYL CHLORIDE HYDROCHLORIDE

Database IDs

• CAS Number: 4584-49-0
• EC Number: 224-971-7
• PubChem SID: 162092036
• PubChem CID: 92738

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.3413653
• LogD (pH = 7.4): 0.43254375
• Log P: 1.2712344
• Molar Refractivity: 33.7502 cm^3
• Polarizability: 13.282926 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TY1225000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 02157791

Hydrochloride
Off-white to tan crystals.