2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile

C14H13BrN2S — CID 107276512

IUPAC2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
SMILESCN(CCc1cccs1)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C14H13BrN2S/c1-17(7-6-13-3-2-8-18-13)12-5-4-11(10-16)14(15)9-12/h2-5,8-9H,6-7H2,1H3
InChIKeyWSSIBXGPBNMYRC-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.06
Rot. Bonds4

About 2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile

2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile (PubChem CID 107276512) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
PubChem CID107276512
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
SMILESCN(CCc1cccs1)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C14H13BrN2S/c1-17(7-6-13-3-2-8-18-13)12-5-4-11(10-16)14(15)9-12/h2-5,8-9H,6-7H2,1H3
InChIKeyWSSIBXGPBNMYRC-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 79033362
3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 114060564
2-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 79494134
4-N,2-dimethyl-4-N-(2-thiophen-2-ylethyl)benzene-1,4-diamine
CID 79475986
2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 114881184
1-N,4-dimethyl-1-N-(2-thiophen-2-ylethyl)benzene-1,3-diamine
CID 79475627
2-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzonitrile
CID 103758567
2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276024
2-bromo-4-[(4-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276025
4-(aminomethyl)-3-fluoro-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 115366924
4-(2-aminoethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 79493669
3-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 79494133

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile (CID 107276512) is 2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile is CN(CCc1cccs1)c1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile?
The InChIKey is WSSIBXGPBNMYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-17(7-6-13-3-2-8-18-13)12-5-4-11(10-16)14(15)9-12/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile?
2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile has a molecular weight of 321.24 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile is sourced from PubChem (CID 107276512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).