{2-[(6-chloropyridin-2-yl)amino]ethyl}dimethylamine

• ChemBase ID: 49591
• Molecular Formular: C9H14ClN3
• Molecular Mass: 199.68056
• Monoisotopic Mass: 199.08762514
• SMILES: n1c(NCCN(C)C)cccc1Cl
• Canonical SMILES: CN(CCNc1cccc(n1)Cl)C
• InChI: InChI=1S/C9H14ClN3/c1-13(2)7-6-11-9-5-3-4-8(10)12-9/h3-5H,6-7H2,1-2H3,(H,11,12)
• InChIKey: KOJAIQGHMRKCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(6-chloropyridin-2-yl)amino]ethyl}dimethylamine
• IUPAC Traditional name: {2-[(6-chloropyridin-2-yl)amino]ethyl}dimethylamine
• Synonyms: N1-(6-Chloro-2-pyridinyl)-N2,N2-dimethyl-1,2-ethanediamine

Database IDs

• MDL Number: MFCD13562558
• PubChem SID: 162054354
• PubChem CID: 20339561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4124606
• LogD (pH = 7.4): 0.26793307
• Log P: 1.6656754
• Molar Refractivity: 58.2936 cm^3
• Polarizability: 21.39094 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false