3-(2-bromophenyl)-2-[(dimethylamino)methyl]-3-hydroxypropanenitrile

• ChemBase ID: 256333
• Molecular Formular: C12H15BrN2O
• Molecular Mass: 283.1643
• Monoisotopic Mass: 282.03677511
• SMILES: C(C(c1c(Br)cccc1)O)(C#N)CN(C)C
• Canonical SMILES: N#CC(C(c1ccccc1Br)O)CN(C)C
• InChI: InChI=1S/C12H15BrN2O/c1-15(2)8-9(7-14)12(16)10-5-3-4-6-11(10)13/h3-6,9,12,16H,8H2,1-2H3
• InChIKey: JVEBGQMITZZSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)-2-[(dimethylamino)methyl]-3-hydroxypropanenitrile
• IUPAC Traditional name: 3-(2-bromophenyl)-2-[(dimethylamino)methyl]-3-hydroxypropanenitrile
• Synonyms: 3-(2-bromophenyl)-2-[(dimethylamino)methyl]-3-hydroxypropanenitrile

Database IDs

• MDL Number: MFCD10686854
• PubChem SID: 164312243
• PubChem CID: 43810629

CALCULATED PROPERTIES

• Acid pKa: 13.404525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8460748
• LogD (pH = 7.4): 1.7387718
• Log P: 1.7783223
• Molar Refractivity: 68.0062 cm^3
• Polarizability: 26.122746 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%