4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile

C15H14BrN3 — CID 107571393

IUPAC4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile
SMILESCc1cc(Nc2cc(C#N)ccc2N)cc(C)c1Br
InChIInChI=1S/C15H14BrN3/c1-9-5-12(6-10(2)15(9)16)19-14-7-11(8-17)3-4-13(14)18/h3-7,19H,18H2,1-2H3
InChIKeyAGSPVWRQFUGHRW-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.26
Rot. Bonds2

About 4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile

4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile (PubChem CID 107571393) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile
PubChem CID107571393
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile
SMILESCc1cc(Nc2cc(C#N)ccc2N)cc(C)c1Br
InChIInChI=1S/C15H14BrN3/c1-9-5-12(6-10(2)15(9)16)19-14-7-11(8-17)3-4-13(14)18/h3-7,19H,18H2,1-2H3
InChIKeyAGSPVWRQFUGHRW-UHFFFAOYSA-N
XLogP4.26
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.26
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

3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835
4-amino-3-methylbenzonitrile
CID 7010316
4-amino-3-(2,5-dimethylanilino)benzonitrile
CID 104711457
4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile
CID 107609017
4-amino-3-(4-bromo-2-fluoroanilino)benzonitrile
CID 104711437
4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile
CID 115127224
4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile
CID 104712103
1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 107571396
methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate
CID 62103784
3-(4-amino-2-bromo-5-methylanilino)benzonitrile
CID 114048145
4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile
CID 141052582
4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile?
The IUPAC name of 4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile (CID 107571393) is 4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile.
What is the SMILES notation for 4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile?
The canonical SMILES for 4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile is Cc1cc(Nc2cc(C#N)ccc2N)cc(C)c1Br.
What is the InChIKey of 4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile?
The InChIKey is AGSPVWRQFUGHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-9-5-12(6-10(2)15(9)16)19-14-7-11(8-17)3-4-13(14)18/h3-7,19H,18H2,1-2H3.
What are the key properties of 4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile?
4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile has a molecular weight of 316.20 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile is sourced from PubChem (CID 107571393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).