[(4-bromophenyl)methyl](pyridin-2-ylmethyl)amine dihydrochloride

• ChemBase ID: 262784
• Molecular Formular: C13H15BrCl2N2
• Molecular Mass: 350.0816
• Monoisotopic Mass: 347.97956585
• SMILES: n1c(CNCc2ccc(Br)cc2)cccc1.Cl.Cl
• Canonical SMILES: Brc1ccc(cc1)CNCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C13H13BrN2.2ClH/c14-12-6-4-11(5-7-12)9-15-10-13-3-1-2-8-16-13;;/h1-8,15H,9-10H2;2*1H
• InChIKey: XEXHYIWGWUPVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)methyl](pyridin-2-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: [(4-bromophenyl)methyl](pyridin-2-ylmethyl)amine dihydrochloride
• Synonyms: [(4-bromophenyl)methyl](pyridin-2-ylmethyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD13195881
• PubChem SID: 164318694
• PubChem CID: 45792161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6253202
• LogD (pH = 7.4): 2.3368797
• Log P: 2.88862
• Molar Refractivity: 68.8623 cm^3
• Polarizability: 26.90748 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.034

Product Information

• Purity: 95%