3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide

C12H14BrN3O — CID 113366975

IUPAC3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide
SMILESCCN(CCC#N)C(=O)c1cccc(N)c1Br
InChIInChI=1S/C12H14BrN3O/c1-2-16(8-4-7-14)12(17)9-5-3-6-10(15)11(9)13/h3,5-6H,2,4,8,15H2,1H3
InChIKeyGZFNQHCUAZSTQA-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.41
Rot. Bonds4

About 3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide

3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide (PubChem CID 113366975) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide.

Molecular Properties

Compound Name3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide
PubChem CID113366975
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide
SMILESCCN(CCC#N)C(=O)c1cccc(N)c1Br
InChIInChI=1S/C12H14BrN3O/c1-2-16(8-4-7-14)12(17)9-5-3-6-10(15)11(9)13/h3,5-6H,2,4,8,15H2,1H3
InChIKeyGZFNQHCUAZSTQA-UHFFFAOYSA-N
XLogP2.41
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2-cyanoethyl)-N-ethylpyridine-3-carboxamide
CID 62161601
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3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide
CID 114889066
3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 113362626
2-amino-N-(2-cyanoethyl)-N-ethyl-4-methoxybenzamide
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5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide
CID 60955236
3-bromo-2-chloro-N-(cyanomethyl)-N-ethylbenzamide
CID 103989186
N-(2-cyanoethyl)-N-ethyl-2-methoxypyridine-3-carboxamide
CID 62875482
N-(2-cyanoethyl)-N-ethyl-3-fluoro-2-(propylamino)benzamide
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N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide?
The IUPAC name of 3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide (CID 113366975) is 3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide.
What is the SMILES notation for 3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide?
The canonical SMILES for 3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide is CCN(CCC#N)C(=O)c1cccc(N)c1Br.
What is the InChIKey of 3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide?
The InChIKey is GZFNQHCUAZSTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-2-16(8-4-7-14)12(17)9-5-3-6-10(15)11(9)13/h3,5-6H,2,4,8,15H2,1H3.
What are the key properties of 3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide?
3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide has a molecular weight of 296.17 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide is sourced from PubChem (CID 113366975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).