4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile

C16H14Br2N2 — CID 43126206

IUPAC4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile
SMILESCc1cc(Br)c(NC(C)c2ccc(C#N)cc2)c(Br)c1
InChIInChI=1S/C16H14Br2N2/c1-10-7-14(17)16(15(18)8-10)20-11(2)13-5-3-12(9-19)4-6-13/h3-8,11,20H,1-2H3
InChIKeyOODHSUCMJKYZEO-UHFFFAOYSA-N
MW394.11 g/mol
LogP5.56
Rot. Bonds3

About 4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile

4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile (PubChem CID 43126206) has the molecular formula C16H14Br2N2 and a molecular weight of 394.11 g/mol. Its IUPAC name is 4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile
PubChem CID43126206
Molecular FormulaC16H14Br2N2
Molecular Weight394.11 g/mol
Exact Mass391.95
IUPAC Name4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile
SMILESCc1cc(Br)c(NC(C)c2ccc(C#N)cc2)c(Br)c1
InChIInChI=1S/C16H14Br2N2/c1-10-7-14(17)16(15(18)8-10)20-11(2)13-5-3-12(9-19)4-6-13/h3-8,11,20H,1-2H3
InChIKeyOODHSUCMJKYZEO-UHFFFAOYSA-N
XLogP5.56
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.11
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dibromo-N-[1-(4-fluorophenyl)ethyl]-4-methylaniline
CID 43126197
4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile
CID 107610420
4-[1-(2-bromoanilino)ethyl]benzonitrile
CID 43194470
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile
CID 107618720
4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile
CID 82818775
4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
CID 82858531
2,6-dibromo-N-[1-(3-fluorophenyl)ethyl]-4-methylaniline
CID 43126159
4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile
CID 106192761
4-[1-[(2-chloro-4-methyl-3-pyridinyl)amino]ethyl]benzonitrile
CID 65482779
3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
CID 60924468

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile (CID 43126206) is 4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile is Cc1cc(Br)c(NC(C)c2ccc(C#N)cc2)c(Br)c1.
What is the InChIKey of 4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile?
The InChIKey is OODHSUCMJKYZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2/c1-10-7-14(17)16(15(18)8-10)20-11(2)13-5-3-12(9-19)4-6-13/h3-8,11,20H,1-2H3.
What are the key properties of 4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile?
4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile has a molecular weight of 394.11 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile is sourced from PubChem (CID 43126206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).