2-(3-bromo-N-ethylanilino)acetonitrile

C10H11BrN2 — CID 130627676

IUPAC2-(3-bromo-N-ethylanilino)acetonitrile
SMILESCCN(CC#N)c1cccc(Br)c1
InChIInChI=1S/C10H11BrN2/c1-2-13(7-6-12)10-5-3-4-9(11)8-10/h3-5,8H,2,7H2,1H3
InChIKeyDOBMRMYGUZUMBB-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.80
Rot. Bonds3

About 2-(3-bromo-N-ethylanilino)acetonitrile

2-(3-bromo-N-ethylanilino)acetonitrile (PubChem CID 130627676) has the molecular formula C10H11BrN2 and a molecular weight of 239.12 g/mol. Its IUPAC name is 2-(3-bromo-N-ethylanilino)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-N-ethylanilino)acetonitrile
PubChem CID130627676
Molecular FormulaC10H11BrN2
Molecular Weight239.12 g/mol
Exact Mass238.01
IUPAC Name2-(3-bromo-N-ethylanilino)acetonitrile
SMILESCCN(CC#N)c1cccc(Br)c1
InChIInChI=1S/C10H11BrN2/c1-2-13(7-6-12)10-5-3-4-9(11)8-10/h3-5,8H,2,7H2,1H3
InChIKeyDOBMRMYGUZUMBB-UHFFFAOYSA-N
XLogP2.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-ethyl-N-propylaniline
CID 58544975
ethyl 3-[cyanomethyl(ethyl)amino]benzoate
CID 122156568
2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile
CID 107276593
3-bromo-N,N-bis(2-methoxyethyl)aniline
CID 146003902
3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid
CID 21418904
N-[(3-bromophenyl)methyl]-N-ethyl-4-fluoroaniline
CID 63459009
3,5-dibromo-N,N-diethylaniline
CID 134337323
2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile
CID 146004150
3-(N-ethyl-3-methoxyanilino)propanenitrile
CID 53425340
3-bromo-N-cyclohexyl-N-ethylaniline
CID 146003901
magnesium;3-bromo-N,N-dimethylaniline;hydride
CID 173417698
2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile
CID 24695091

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-ethylanilino)acetonitrile?
The IUPAC name of 2-(3-bromo-N-ethylanilino)acetonitrile (CID 130627676) is 2-(3-bromo-N-ethylanilino)acetonitrile.
What is the SMILES notation for 2-(3-bromo-N-ethylanilino)acetonitrile?
The canonical SMILES for 2-(3-bromo-N-ethylanilino)acetonitrile is CCN(CC#N)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromo-N-ethylanilino)acetonitrile?
The InChIKey is DOBMRMYGUZUMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2/c1-2-13(7-6-12)10-5-3-4-9(11)8-10/h3-5,8H,2,7H2,1H3.
What are the key properties of 2-(3-bromo-N-ethylanilino)acetonitrile?
2-(3-bromo-N-ethylanilino)acetonitrile has a molecular weight of 239.12 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-ethylanilino)acetonitrile is sourced from PubChem (CID 130627676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).