(3-chloropropyl)dimethylamine

• ChemBase ID: 67274
• Molecular Formular: C5H12ClN
• Molecular Mass: 121.60848
• Monoisotopic Mass: 121.06582707
• SMILES: C(CCN(C)C)Cl
• Canonical SMILES: ClCCCN(C)C
• InChI: InChI=1S/C5H12ClN/c1-7(2)5-3-4-6/h3-5H2,1-2H3
• InChIKey: NYYRRBOMNHUCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropropyl)dimethylamine
• IUPAC Traditional name: (3-chloropropyl)dimethylamine
• Synonyms: 3-Chloro-N,N-dimethylpropan-1-amine; 3-Chloro-1-(N,N-dimethyl)propylamine

Database IDs

• CAS Number: 109-54-6
• MDL Number: MFCD00044496
• PubChem SID: 162033010
• PubChem CID: 66960

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.0992334
• LogD (pH = 7.4): -0.38915446
• Log P: 0.914619
• Molar Refractivity: 34.1968 cm^3
• Polarizability: 13.281594 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%