2-(2-chloropyridin-4-yl)-2-methylpropan-1-amine

• ChemBase ID: 814900
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: C(C(C)(C)c1cc(ncc1)Cl)N
• Canonical SMILES: NCC(c1ccnc(c1)Cl)(C)C
• InChI: InChI=1S/C9H13ClN2/c1-9(2,6-11)7-3-4-12-8(10)5-7/h3-5H,6,11H2,1-2H3
• InChIKey: WSVXEJSJBRVXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropyridin-4-yl)-2-methylpropan-1-amine
• IUPAC Traditional name: 2-(2-chloropyridin-4-yl)-2-methylpropan-1-amine
• Synonyms: 2-(2-chloropyridin-4-yl)-2-methylpropan-1-amine

Database IDs

• CAS Number: 1060812-07-8

CALCULATED PROPERTIES

• Polarizability: 20.1663 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2437109
• LogD (pH = 7.4): -0.2521576
• Log P: 1.7371986
• Molar Refractivity: 51.8653 cm^3

PROPERTIES

Product Information

• Purity: 98%