5-bromo-4-methyl-N-(2-methylpropyl)pyridin-2-amine

• ChemBase ID: 49451
• Molecular Formular: C10H15BrN2
• Molecular Mass: 243.1435
• Monoisotopic Mass: 242.04186049
• SMILES: n1c(cc(c(c1)Br)C)NCC(C)C
• Canonical SMILES: CC(CNc1ncc(c(c1)C)Br)C
• InChI: InChI=1S/C10H15BrN2/c1-7(2)5-12-10-4-8(3)9(11)6-13-10/h4,6-7H,5H2,1-3H3,(H,12,13)
• InChIKey: MXDKFPCTEGIRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methyl-N-(2-methylpropyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-4-methyl-N-(2-methylpropyl)pyridin-2-amine
• Synonyms: 5-Bromo-N-isobutyl-4-methyl-2-pyridinamine

Database IDs

• MDL Number: MFCD13562463
• PubChem SID: 162054214
• PubChem CID: 53410242

CALCULATED PROPERTIES

• Polarizability: 22.452934 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.912952
• LogD (pH = 7.4): 3.3393629
• Log P: 3.3492863
• Molar Refractivity: 60.8166 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false