5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile

C14H11BrClN3 — CID 104722313

IUPAC5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile
SMILESCc1cc(Br)c(Nc2ccc(N)cc2C#N)cc1Cl
InChIInChI=1S/C14H11BrClN3/c1-8-4-11(15)14(6-12(8)16)19-13-3-2-10(18)5-9(13)7-17/h2-6,19H,18H2,1H3
InChIKeyWZRBFPNHLAJCPH-UHFFFAOYSA-N
MW336.62 g/mol
LogP4.61
Rot. Bonds2

About 5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile

5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile (PubChem CID 104722313) has the molecular formula C14H11BrClN3 and a molecular weight of 336.62 g/mol. Its IUPAC name is 5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile
PubChem CID104722313
Molecular FormulaC14H11BrClN3
Molecular Weight336.62 g/mol
Exact Mass334.98
IUPAC Name5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile
SMILESCc1cc(Br)c(Nc2ccc(N)cc2C#N)cc1Cl
InChIInChI=1S/C14H11BrClN3/c1-8-4-11(15)14(6-12(8)16)19-13-3-2-10(18)5-9(13)7-17/h2-6,19H,18H2,1H3
InChIKeyWZRBFPNHLAJCPH-UHFFFAOYSA-N
XLogP4.61
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile
CID 104723763
1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine
CID 113445347
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile
CID 104723789
2-(2-bromo-5-chloro-4-methylanilino)-6-chlorobenzonitrile
CID 104723788
2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile
CID 64914992
3-amino-6-(2-bromo-5-chloro-4-methylanilino)pyridine-2-carbonitrile
CID 103469069
2-(2-bromo-5-chloro-4-methylanilino)-6-fluorobenzonitrile
CID 104723792
2-(4-amino-2-methylanilino)-5-fluorobenzonitrile
CID 82014840
3-(2-bromo-5-chloro-4-methylanilino)benzonitrile
CID 102817277
1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine
CID 104722286
N-(4-amino-2-cyanophenyl)-3-chloro-4-methylbenzamide
CID 63194249
2-(4-amino-2-methylanilino)-4-chlorobenzonitrile
CID 64914595

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile?
The IUPAC name of 5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile (CID 104722313) is 5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile?
The canonical SMILES for 5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile is Cc1cc(Br)c(Nc2ccc(N)cc2C#N)cc1Cl.
What is the InChIKey of 5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile?
The InChIKey is WZRBFPNHLAJCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3/c1-8-4-11(15)14(6-12(8)16)19-13-3-2-10(18)5-9(13)7-17/h2-6,19H,18H2,1H3.
What are the key properties of 5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile?
5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile has a molecular weight of 336.62 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile is sourced from PubChem (CID 104722313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).