{3-[(6-chloropyridin-2-yl)amino]propyl}dimethylamine hydrochloride

• ChemBase ID: 49773
• Molecular Formular: C10H17Cl2N3
• Molecular Mass: 250.16808
• Monoisotopic Mass: 249.07995292
• SMILES: n1c(NCCCN(C)C)cccc1Cl.Cl
• Canonical SMILES: CN(CCCNc1cccc(n1)Cl)C.Cl
• InChI: InChI=1S/C10H16ClN3.ClH/c1-14(2)8-4-7-12-10-6-3-5-9(11)13-10;/h3,5-6H,4,7-8H2,1-2H3,(H,12,13);1H
• InChIKey: ZCAMHTKIEAMETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(6-chloropyridin-2-yl)amino]propyl}dimethylamine hydrochloride
• IUPAC Traditional name: {3-[(6-chloropyridin-2-yl)amino]propyl}dimethylamine hydrochloride
• Synonyms: N1-(6-Chloro-2-pyridinyl)-N3,N3-dimethyl-1,3-propanediamine hydrochloride

Database IDs

• MDL Number: MFCD13562670
• PubChem SID: 162054536
• PubChem CID: 56832167

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6299815
• LogD (pH = 7.4): -0.26321393
• Log P: 1.7256352
• Molar Refractivity: 63.159 cm^3
• Polarizability: 23.230742 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false