[(3-bromophenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 13211
• Molecular Formular: C13H13BrN2
• Molecular Mass: 277.15972
• Monoisotopic Mass: 276.02621043
• SMILES: c1cncc(c1)CNCc1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)CNCc1cccnc1
• InChI: InChI=1S/C13H13BrN2/c14-13-5-1-3-11(7-13)8-16-10-12-4-2-6-15-9-12/h1-7,9,16H,8,10H2
• InChIKey: LCAPOFSYBHMXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromophenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(3-bromophenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (3-Bromo-benzyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD03425032
• PubChem SID: 160976518
• PubChem CID: 795883

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.032364525
• LogD (pH = 7.4): 1.6260355
• Log P: 2.807148
• Molar Refractivity: 69.3845 cm^3
• Polarizability: 26.9067 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false