2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile

C12H11BrN2 — CID 107276593

IUPAC2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile
SMILESC#CCN(CC)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H11BrN2/c1-3-7-15(4-2)11-6-5-10(9-14)12(13)8-11/h1,5-6,8H,4,7H2,2H3
InChIKeyXGWJKCXBNJQZHT-UHFFFAOYSA-N
MW263.14 g/mol
LogP2.78
Rot. Bonds3

About 2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile

2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile (PubChem CID 107276593) has the molecular formula C12H11BrN2 and a molecular weight of 263.14 g/mol. Its IUPAC name is 2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile
PubChem CID107276593
Molecular FormulaC12H11BrN2
Molecular Weight263.14 g/mol
Exact Mass262.01
IUPAC Name2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile
SMILESC#CCN(CC)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H11BrN2/c1-3-7-15(4-2)11-6-5-10(9-14)12(13)8-11/h1,5-6,8H,4,7H2,2H3
InChIKeyXGWJKCXBNJQZHT-UHFFFAOYSA-N
XLogP2.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.14
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile
CID 107281139
2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide
CID 107276141
2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
CID 107275971
2-(3-bromo-N-ethylanilino)acetonitrile
CID 130627676
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
2-bromo-4-(N,3-dimethylanilino)benzonitrile
CID 107276249
2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276024
2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
CID 107276165
2-bromo-4-butan-2-yloxybenzonitrile
CID 107276996
2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile
CID 130935351
2-bromo-4-[(4-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276025
2-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 62944335

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile (CID 107276593) is 2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile is C#CCN(CC)c1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile?
The InChIKey is XGWJKCXBNJQZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2/c1-3-7-15(4-2)11-6-5-10(9-14)12(13)8-11/h1,5-6,8H,4,7H2,2H3.
What are the key properties of 2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile?
2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile has a molecular weight of 263.14 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile is sourced from PubChem (CID 107276593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).