[(4-bromophenyl)(pyridin-3-yl)methyl](ethyl)amine

• ChemBase ID: 272177
• Molecular Formular: C14H15BrN2
• Molecular Mass: 291.1863
• Monoisotopic Mass: 290.04186049
• SMILES: C(c1cnccc1)(c1ccc(cc1)Br)NCC
• Canonical SMILES: CCNC(c1cccnc1)c1ccc(cc1)Br
• InChI: InChI=1S/C14H15BrN2/c1-2-17-14(12-4-3-9-16-10-12)11-5-7-13(15)8-6-11/h3-10,14,17H,2H2,1H3
• InChIKey: UIADRZHSZNPTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)(pyridin-3-yl)methyl](ethyl)amine
• IUPAC Traditional name: [(4-bromophenyl)(pyridin-3-yl)methyl](ethyl)amine
• Synonyms: [(4-bromophenyl)(pyridin-3-yl)methyl](ethyl)amine

Database IDs

• MDL Number: MFCD12419528
• PubChem SID: 164328087
• PubChem CID: 43488646

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33819366
• LogD (pH = 7.4): 1.9688259
• Log P: 3.223723
• Molar Refractivity: 73.8033 cm^3
• Polarizability: 28.738121 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.753

Product Information

• Purity: 95%