2-amino-3-(4-bromo-2-ethylanilino)benzonitrile

C15H14BrN3 — CID 104716967

IUPAC2-amino-3-(4-bromo-2-ethylanilino)benzonitrile
SMILESCCc1cc(Br)ccc1Nc1cccc(C#N)c1N
InChIInChI=1S/C15H14BrN3/c1-2-10-8-12(16)6-7-13(10)19-14-5-3-4-11(9-17)15(14)18/h3-8,19H,2,18H2,1H3
InChIKeyRBHTZAIKCHKQKN-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.21
Rot. Bonds3

About 2-amino-3-(4-bromo-2-ethylanilino)benzonitrile

2-amino-3-(4-bromo-2-ethylanilino)benzonitrile (PubChem CID 104716967) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-amino-3-(4-bromo-2-ethylanilino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(4-bromo-2-ethylanilino)benzonitrile
PubChem CID104716967
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name2-amino-3-(4-bromo-2-ethylanilino)benzonitrile
SMILESCCc1cc(Br)ccc1Nc1cccc(C#N)c1N
InChIInChI=1S/C15H14BrN3/c1-2-10-8-12(16)6-7-13(10)19-14-5-3-4-11(9-17)15(14)18/h3-8,19H,2,18H2,1H3
InChIKeyRBHTZAIKCHKQKN-UHFFFAOYSA-N
XLogP4.21
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.21
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

2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile
CID 81292836
2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 107533888
4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 81292749
2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile
CID 104716856
2-amino-3-(4-cyano-2-fluoroanilino)benzonitrile
CID 104716975
2-amino-3-[(4-bromophenyl)methylamino]benzonitrile
CID 104716264
2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile
CID 104716504
6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine
CID 106948290
3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile
CID 102816970
2-amino-3-(4-methoxyanilino)benzonitrile
CID 104716194
2-(4-bromo-2-cyanoanilino)-3-methylbenzonitrile
CID 107107135
N-(4-bromo-2-ethylphenyl)-1-cyanomethanesulfonamide
CID 81291679

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromo-2-ethylanilino)benzonitrile?
The IUPAC name of 2-amino-3-(4-bromo-2-ethylanilino)benzonitrile (CID 104716967) is 2-amino-3-(4-bromo-2-ethylanilino)benzonitrile.
What is the SMILES notation for 2-amino-3-(4-bromo-2-ethylanilino)benzonitrile?
The canonical SMILES for 2-amino-3-(4-bromo-2-ethylanilino)benzonitrile is CCc1cc(Br)ccc1Nc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-(4-bromo-2-ethylanilino)benzonitrile?
The InChIKey is RBHTZAIKCHKQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-2-10-8-12(16)6-7-13(10)19-14-5-3-4-11(9-17)15(14)18/h3-8,19H,2,18H2,1H3.
What are the key properties of 2-amino-3-(4-bromo-2-ethylanilino)benzonitrile?
2-amino-3-(4-bromo-2-ethylanilino)benzonitrile has a molecular weight of 316.20 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-bromo-2-ethylanilino)benzonitrile is sourced from PubChem (CID 104716967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).