3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile

C12H15BrN2O — CID 102816943

IUPAC3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile
SMILESCCOCCN(C)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C12H15BrN2O/c1-3-16-5-4-15(2)12-7-10(9-14)6-11(13)8-12/h6-8H,3-5H2,1-2H3
InChIKeyMKFFAWMAFPSLMB-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.79
Rot. Bonds5

About 3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile

3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile (PubChem CID 102816943) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile
PubChem CID102816943
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile
SMILESCCOCCN(C)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C12H15BrN2O/c1-3-16-5-4-15(2)12-7-10(9-14)6-11(13)8-12/h6-8H,3-5H2,1-2H3
InChIKeyMKFFAWMAFPSLMB-UHFFFAOYSA-N
XLogP2.79
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 102817172
3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile
CID 102816684
3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile
CID 102817429
3-bromo-5-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 102815852
3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile
CID 102815422
4-[2-ethoxyethyl(methyl)amino]pyridine-2-carbonitrile
CID 81055827
2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile
CID 81056253
3-bromo-5-[methyl(pyridin-2-ylmethyl)amino]benzonitrile
CID 102815403
3-bromo-5-[methyl(3-methylbutan-2-yl)amino]benzonitrile
CID 102815417
3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile
CID 102815625
3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 102817579
3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile
CID 102816098

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile (CID 102816943) is 3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile is CCOCCN(C)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile?
The InChIKey is MKFFAWMAFPSLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-3-16-5-4-15(2)12-7-10(9-14)6-11(13)8-12/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile?
3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile has a molecular weight of 283.17 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile is sourced from PubChem (CID 102816943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).