3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile

C14H13BrN2S — CID 82797609

IUPAC3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile
SMILESCCN(Cc1cccs1)c1ccc(C#N)cc1Br
InChIInChI=1S/C14H13BrN2S/c1-2-17(10-12-4-3-7-18-12)14-6-5-11(9-16)8-13(14)15/h3-8H,2,10H2,1H3
InChIKeyVADRYEAVNSXZJP-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.41
Rot. Bonds4

About 3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile

3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile (PubChem CID 82797609) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile
PubChem CID82797609
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile
SMILESCCN(Cc1cccs1)c1ccc(C#N)cc1Br
InChIInChI=1S/C14H13BrN2S/c1-2-17(10-12-4-3-7-18-12)14-6-5-11(9-16)8-13(14)15/h3-8H,2,10H2,1H3
InChIKeyVADRYEAVNSXZJP-UHFFFAOYSA-N
XLogP4.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 82796951
(1R)-1-[3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940163
4-[ethyl(thiophen-2-ylmethyl)amino]-2-methylbenzonitrile
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3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
5-amino-6-[ethyl(thiophen-2-ylmethyl)amino]pyridine-3-carbonitrile
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CID 107081319
4-(bromomethyl)-N-ethyl-2-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 107081323
methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate
CID 82801369
3-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 79494133
2-(1-aminoethyl)-5-bromo-N-ethyl-N-(thiophen-2-ylmethyl)aniline
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3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
2-N-ethyl-2-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile (CID 82797609) is 3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile is CCN(Cc1cccs1)c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile?
The InChIKey is VADRYEAVNSXZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-2-17(10-12-4-3-7-18-12)14-6-5-11(9-16)8-13(14)15/h3-8H,2,10H2,1H3.
What are the key properties of 3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile?
3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile has a molecular weight of 321.24 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 82797609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).