3-bromo-4-[ethyl(methyl)amino]benzonitrile

C10H11BrN2 — CID 82797491

IUPAC3-bromo-4-[ethyl(methyl)amino]benzonitrile
SMILESCCN(C)c1ccc(C#N)cc1Br
InChIInChI=1S/C10H11BrN2/c1-3-13(2)10-5-4-8(7-12)6-9(10)11/h4-6H,3H2,1-2H3
InChIKeyPZMDGBJYRHTVPD-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.78
Rot. Bonds2

About 3-bromo-4-[ethyl(methyl)amino]benzonitrile

3-bromo-4-[ethyl(methyl)amino]benzonitrile (PubChem CID 82797491) has the molecular formula C10H11BrN2 and a molecular weight of 239.12 g/mol. Its IUPAC name is 3-bromo-4-[ethyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[ethyl(methyl)amino]benzonitrile
PubChem CID82797491
Molecular FormulaC10H11BrN2
Molecular Weight239.12 g/mol
Exact Mass238.01
IUPAC Name3-bromo-4-[ethyl(methyl)amino]benzonitrile
SMILESCCN(C)c1ccc(C#N)cc1Br
InChIInChI=1S/C10H11BrN2/c1-3-13(2)10-5-4-8(7-12)6-9(10)11/h4-6H,3H2,1-2H3
InChIKeyPZMDGBJYRHTVPD-UHFFFAOYSA-N
XLogP2.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[butyl(methyl)amino]benzonitrile
CID 82796941
4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
CID 82809116
3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile
CID 82798373
3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82798160
3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile
CID 82797601
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
CID 82713869
3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949327
3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 82798048
3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82797615
3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile
CID 82796951
3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 82797609

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[ethyl(methyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[ethyl(methyl)amino]benzonitrile (CID 82797491) is 3-bromo-4-[ethyl(methyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[ethyl(methyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[ethyl(methyl)amino]benzonitrile is CCN(C)c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[ethyl(methyl)amino]benzonitrile?
The InChIKey is PZMDGBJYRHTVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2/c1-3-13(2)10-5-4-8(7-12)6-9(10)11/h4-6H,3H2,1-2H3.
What are the key properties of 3-bromo-4-[ethyl(methyl)amino]benzonitrile?
3-bromo-4-[ethyl(methyl)amino]benzonitrile has a molecular weight of 239.12 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[ethyl(methyl)amino]benzonitrile is sourced from PubChem (CID 82797491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).