3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile

C15H12BrClN2 — CID 81270267

IUPAC3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile
SMILESN#CC(CNc1ccc(Cl)cc1Br)c1ccccc1
InChIInChI=1S/C15H12BrClN2/c16-14-8-13(17)6-7-15(14)19-10-12(9-18)11-4-2-1-3-5-11/h1-8,12,19H,10H2
InChIKeyNINJLEUYXRQEIB-UHFFFAOYSA-N
MW335.63 g/mol
LogP4.82
Rot. Bonds4

About 3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile

3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile (PubChem CID 81270267) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile
PubChem CID81270267
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile
SMILESN#CC(CNc1ccc(Cl)cc1Br)c1ccccc1
InChIInChI=1S/C15H12BrClN2/c16-14-8-13(17)6-7-15(14)19-10-12(9-18)11-4-2-1-3-5-11/h1-8,12,19H,10H2
InChIKeyNINJLEUYXRQEIB-UHFFFAOYSA-N
XLogP4.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile
CID 64537416
3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile
CID 65467468
3-(3-chloro-2-fluoroanilino)-2-phenylpropanenitrile
CID 64537008
3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile
CID 64537621
3-(2-methylsulfanylanilino)-2-phenylpropanenitrile
CID 107644775
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
2-(2-bromo-4-chloroanilino)-1-(2-chlorophenyl)ethanol
CID 81271280
1-(2-bromo-4-chloroanilino)-3-phenoxypropan-2-ol
CID 81270786
3-bromo-4-(2-phenylpropylamino)benzonitrile
CID 43722644
2-bromo-4-chloro-N-prop-2-ynylaniline
CID 80979911
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
1-(2-bromo-4-chloroanilino)-3-phenylmethoxypropan-2-ol
CID 81270209

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile?
The IUPAC name of 3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile (CID 81270267) is 3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile?
The canonical SMILES for 3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile is N#CC(CNc1ccc(Cl)cc1Br)c1ccccc1.
What is the InChIKey of 3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile?
The InChIKey is NINJLEUYXRQEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c16-14-8-13(17)6-7-15(14)19-10-12(9-18)11-4-2-1-3-5-11/h1-8,12,19H,10H2.
What are the key properties of 3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile?
3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile has a molecular weight of 335.63 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile is sourced from PubChem (CID 81270267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).