N,N-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine

• ChemBase ID: 795903
• Molecular Formular: C13H22N4
• Molecular Mass: 234.34058
• Monoisotopic Mass: 234.18444672
• SMILES: n1c(ccc(c1)CN1CCN(CC1)C)N(C)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C13H22N4/c1-15(2)13-5-4-12(10-14-13)11-17-8-6-16(3)7-9-17/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: VKFLCKCIDGYFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine
• Synonyms: N,N-DiMethyl-5-((4-Methylpiperazin-1-yl)Methyl)pyridin-2-aMine

Database IDs

• CAS Number: 1245644-05-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4604659
• LogD (pH = 7.4): 0.38842842
• Log P: 1.2465911
• Molar Refractivity: 73.236 cm^3
• Polarizability: 27.63307 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%