6-chloro-N-(2-methylpropyl)pyridin-2-amine

• ChemBase ID: 49461
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: n1c(NCC(C)C)cccc1Cl
• Canonical SMILES: CC(CNc1cccc(n1)Cl)C
• InChI: InChI=1S/C9H13ClN2/c1-7(2)6-11-9-5-3-4-8(10)12-9/h3-5,7H,6H2,1-2H3,(H,11,12)
• InChIKey: RXXNKHYQCFKFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(2-methylpropyl)pyridin-2-amine
• IUPAC Traditional name: 6-chloro-N-(2-methylpropyl)pyridin-2-amine
• Synonyms: 6-Chloro-N-isobutyl-2-pyridinamine

Database IDs

• MDL Number: MFCD13562467
• PubChem SID: 162054224
• PubChem CID: 53410300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8906345
• LogD (pH = 7.4): 2.8913252
• Log P: 2.891334
• Molar Refractivity: 54.0187 cm^3
• Polarizability: 19.862709 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false