5-bromo-N-(3-methoxypropyl)-4-methylpyridin-2-amine

• ChemBase ID: 49633
• Molecular Formular: C10H15BrN2O
• Molecular Mass: 259.1429
• Monoisotopic Mass: 258.03677511
• SMILES: n1c(cc(c(c1)Br)C)NCCCOC
• Canonical SMILES: Cc1cc(NCCCOC)ncc1Br
• InChI: InChI=1S/C10H15BrN2O/c1-8-6-10(13-7-9(8)11)12-4-3-5-14-2/h6-7H,3-5H2,1-2H3,(H,12,13)
• InChIKey: DZEQUXXVJDDEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(3-methoxypropyl)-4-methylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-(3-methoxypropyl)-4-methylpyridin-2-amine
• Synonyms: 5-Bromo-N-(3-methoxypropyl)-4-methyl-2-pyridinamine

Database IDs

• MDL Number: MFCD13562590
• PubChem SID: 162054396
• PubChem CID: 53410229

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6806082
• LogD (pH = 7.4): 2.108005
• Log P: 2.1179674
• Molar Refractivity: 62.9813 cm^3
• Polarizability: 23.205223 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false