3-(2-amino-5-bromoanilino)-4-methylbenzonitrile

C14H12BrN3 — CID 65342835

IUPAC3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1cc(Br)ccc1N
InChIInChI=1S/C14H12BrN3/c1-9-2-3-10(8-16)6-13(9)18-14-7-11(15)4-5-12(14)17/h2-7,18H,17H2,1H3
InChIKeyPIQIEHJHHBFWBE-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.95
Rot. Bonds2

About 3-(2-amino-5-bromoanilino)-4-methylbenzonitrile

3-(2-amino-5-bromoanilino)-4-methylbenzonitrile (PubChem CID 65342835) has the molecular formula C14H12BrN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 3-(2-amino-5-bromoanilino)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
PubChem CID65342835
Molecular FormulaC14H12BrN3
Molecular Weight302.18 g/mol
Exact Mass301.02
IUPAC Name3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1cc(Br)ccc1N
InChIInChI=1S/C14H12BrN3/c1-9-2-3-10(8-16)6-13(9)18-14-7-11(15)4-5-12(14)17/h2-7,18H,17H2,1H3
InChIKeyPIQIEHJHHBFWBE-UHFFFAOYSA-N
XLogP3.95
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.95
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-amino-3-(2,5-dimethylanilino)benzonitrile
CID 104711457
4-amino-3-(4-bromo-2-fluoroanilino)benzonitrile
CID 104711437
4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile
CID 104712103
4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile
CID 107571393
4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide
CID 63357613
2-N-(5-bromo-2-methylphenyl)-4,5-dimethylbenzene-1,2-diamine
CID 115126652
4-amino-3-methylbenzonitrile
CID 7010316
3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile
CID 63462861
4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile
CID 115127224
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466
2-N-(5-bromo-2-methylphenyl)-4,5-difluorobenzene-1,2-diamine
CID 112751793
4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile
CID 107609017

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-bromoanilino)-4-methylbenzonitrile?
The IUPAC name of 3-(2-amino-5-bromoanilino)-4-methylbenzonitrile (CID 65342835) is 3-(2-amino-5-bromoanilino)-4-methylbenzonitrile.
What is the SMILES notation for 3-(2-amino-5-bromoanilino)-4-methylbenzonitrile?
The canonical SMILES for 3-(2-amino-5-bromoanilino)-4-methylbenzonitrile is Cc1ccc(C#N)cc1Nc1cc(Br)ccc1N.
What is the InChIKey of 3-(2-amino-5-bromoanilino)-4-methylbenzonitrile?
The InChIKey is PIQIEHJHHBFWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3/c1-9-2-3-10(8-16)6-13(9)18-14-7-11(15)4-5-12(14)17/h2-7,18H,17H2,1H3.
What are the key properties of 3-(2-amino-5-bromoanilino)-4-methylbenzonitrile?
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile has a molecular weight of 302.18 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-bromoanilino)-4-methylbenzonitrile is sourced from PubChem (CID 65342835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).