3-bromo-N-[(3-methoxyphenyl)methyl]-N-methylpyridin-2-amine

• ChemBase ID: 242471
• Molecular Formular: C14H15BrN2O
• Molecular Mass: 307.1857
• Monoisotopic Mass: 306.03677511
• SMILES: c1(N(Cc2cc(OC)ccc2)C)ncccc1Br
• Canonical SMILES: COc1cccc(c1)CN(c1ncccc1Br)C
• InChI: InChI=1S/C14H15BrN2O/c1-17(14-13(15)7-4-8-16-14)10-11-5-3-6-12(9-11)18-2/h3-9H,10H2,1-2H3
• InChIKey: XTLOTRGVVLRNOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-[(3-methoxyphenyl)methyl]-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-bromo-N-[(3-methoxyphenyl)methyl]-N-methylpyridin-2-amine
• Synonyms: 3-bromo-N-[(3-methoxyphenyl)methyl]-N-methylpyridin-2-amine

Database IDs

• MDL Number: MFCD13486253
• PubChem SID: 164298381
• PubChem CID: 61417581

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7135348
• LogD (pH = 7.4): 3.792516
• Log P: 3.7936292
• Molar Refractivity: 77.3418 cm^3
• Polarizability: 29.094847 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.994

Product Information

• Purity: 95%