2-(6-chloropyridin-3-yl)-2-methylpropan-1-amine

• ChemBase ID: 814899
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: C(C(C)(C)c1cnc(cc1)Cl)N
• Canonical SMILES: NCC(c1ccc(nc1)Cl)(C)C
• InChI: InChI=1S/C9H13ClN2/c1-9(2,6-11)7-3-4-8(10)12-5-7/h3-5H,6,11H2,1-2H3
• InChIKey: WOYDWEOQUCSYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-3-yl)-2-methylpropan-1-amine
• IUPAC Traditional name: 2-(6-chloropyridin-3-yl)-2-methylpropan-1-amine
• Synonyms: 2-(6-chloropyridin-3-yl)-2-methylpropan-1-amine

Database IDs

• CAS Number: 1060812-06-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2420576
• LogD (pH = 7.4): -0.23945117
• Log P: 1.7371986
• Molar Refractivity: 51.8653 cm^3
• Polarizability: 20.164888 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%