3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile

C17H17Br2N5 — CID 171394343

IUPAC3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/N=N/c2c(Br)cc(N)cc2Br)cc1
InChIInChI=1S/C17H17Br2N5/c1-2-24(9-3-8-20)14-6-4-13(5-7-14)22-23-17-15(18)10-12(21)11-16(17)19/h4-7,10-11H,2-3,9,21H2,1H3/b23-22+
InChIKeyQQLWMZVOJHCNLR-GHVJWSGMSA-N
MW451.17 g/mol
LogP5.95
Rot. Bonds6

About 3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile

3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile (PubChem CID 171394343) has the molecular formula C17H17Br2N5 and a molecular weight of 451.17 g/mol. Its IUPAC name is 3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile
PubChem CID171394343
Molecular FormulaC17H17Br2N5
Molecular Weight451.17 g/mol
Exact Mass448.99
IUPAC Name3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/N=N/c2c(Br)cc(N)cc2Br)cc1
InChIInChI=1S/C17H17Br2N5/c1-2-24(9-3-8-20)14-6-4-13(5-7-14)22-23-17-15(18)10-12(21)11-16(17)19/h4-7,10-11H,2-3,9,21H2,1H3/b23-22+
InChIKeyQQLWMZVOJHCNLR-GHVJWSGMSA-N
XLogP5.95
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.17
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]ethanol
CID 141406177
4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
CID 71327840
2-[[4-(diethylamino)phenyl]diazenyl]benzene-1,3,5-tricarbonitrile
CID 71443433
3,5-dibromo-4-phenyldiazenylaniline
CID 71330530
[4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide
CID 162603089
3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile
CID 136734306
3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propanenitrile
CID 70223318
3-bromo-5-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 102815852
2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
CID 3944015
N-[2-amino-5-[2-cyanoethyl(ethyl)amino]phenyl]acetamide
CID 155150500
N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline
CID 86120497
4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide
CID 163841237

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile?
The IUPAC name of 3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile (CID 171394343) is 3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile?
The canonical SMILES for 3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile is CCN(CCC#N)c1ccc(/N=N/c2c(Br)cc(N)cc2Br)cc1.
What is the InChIKey of 3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile?
The InChIKey is QQLWMZVOJHCNLR-GHVJWSGMSA-N. The full InChI is InChI=1S/C17H17Br2N5/c1-2-24(9-3-8-20)14-6-4-13(5-7-14)22-23-17-15(18)10-12(21)11-16(17)19/h4-7,10-11H,2-3,9,21H2,1H3/b23-22+.
What are the key properties of 3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile?
3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile has a molecular weight of 451.17 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile is sourced from PubChem (CID 171394343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).