3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile

C16H14Br2N2 — CID 64537621

IUPAC3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile
SMILESCc1cc(Br)c(NCC(C#N)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H14Br2N2/c1-11-7-14(17)16(15(18)8-11)20-10-13(9-19)12-5-3-2-4-6-12/h2-8,13,20H,10H2,1H3
InChIKeyNEPDFPWLPQLTCE-UHFFFAOYSA-N
MW394.11 g/mol
LogP5.24
Rot. Bonds4

About 3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile

3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile (PubChem CID 64537621) has the molecular formula C16H14Br2N2 and a molecular weight of 394.11 g/mol. Its IUPAC name is 3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile
PubChem CID64537621
Molecular FormulaC16H14Br2N2
Molecular Weight394.11 g/mol
Exact Mass391.95
IUPAC Name3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile
SMILESCc1cc(Br)c(NCC(C#N)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H14Br2N2/c1-11-7-14(17)16(15(18)8-11)20-10-13(9-19)12-5-3-2-4-6-12/h2-8,13,20H,10H2,1H3
InChIKeyNEPDFPWLPQLTCE-UHFFFAOYSA-N
XLogP5.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.11
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile
CID 65467468
3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile
CID 81270267
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile
CID 64537416
3-(2-methylsulfanylanilino)-2-phenylpropanenitrile
CID 107644775
2,6-dibromo-N-(2,2-difluoroethyl)-4-methylaniline
CID 60922012
3-(3,4-dimethoxyanilino)-2-phenylpropanenitrile
CID 64533171
3-[(1,3-dimethylpyrazol-4-yl)amino]-2-phenylpropanenitrile
CID 102805420
3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile
CID 65313203
3-[(2-methoxy-2-methylpropyl)amino]-2-phenylpropanenitrile
CID 113450152
3-(4-methylpentan-2-ylamino)-2-phenylpropanenitrile
CID 64535813
3-(3-methylbutylamino)-2-phenylpropanenitrile
CID 64533176

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile?
The IUPAC name of 3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile (CID 64537621) is 3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile?
The canonical SMILES for 3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile is Cc1cc(Br)c(NCC(C#N)c2ccccc2)c(Br)c1.
What is the InChIKey of 3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile?
The InChIKey is NEPDFPWLPQLTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2/c1-11-7-14(17)16(15(18)8-11)20-10-13(9-19)12-5-3-2-4-6-12/h2-8,13,20H,10H2,1H3.
What are the key properties of 3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile?
3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile has a molecular weight of 394.11 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile is sourced from PubChem (CID 64537621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).