2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile

C14H13BrN2S — CID 114881184

IUPAC2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
SMILESCN(CCc1cccs1)c1cccc(Br)c1C#N
InChIInChI=1S/C14H13BrN2S/c1-17(8-7-11-4-3-9-18-11)14-6-2-5-13(15)12(14)10-16/h2-6,9H,7-8H2,1H3
InChIKeyAQAFYJOBNCJBCJ-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.06
Rot. Bonds4

About 2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile

2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile (PubChem CID 114881184) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
PubChem CID114881184
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
SMILESCN(CCc1cccs1)c1cccc(Br)c1C#N
InChIInChI=1S/C14H13BrN2S/c1-17(8-7-11-4-3-9-18-11)14-6-2-5-13(15)12(14)10-16/h2-6,9H,7-8H2,1H3
InChIKeyAQAFYJOBNCJBCJ-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-bromo-6-[methyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 114880619
2-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 79494134
2-bromo-6-[ethyl(methyl)amino]benzonitrile
CID 114880583
2-bromo-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 107276512
3-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 79494133
4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 79475851
2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile
CID 114880703
2-[(1S)-1-aminoethyl]-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 79476383
(1S)-1-[2-[methyl(2-thiophen-2-ylethyl)amino]phenyl]ethanol
CID 79486328
2-bromo-6-(diethylamino)benzonitrile
CID 75360863
3-[methyl(2-thiophen-2-ylethyl)amino]propanenitrile
CID 63774352
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline
CID 79476608

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile?
The IUPAC name of 2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile (CID 114881184) is 2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile is CN(CCc1cccs1)c1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile?
The InChIKey is AQAFYJOBNCJBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-17(8-7-11-4-3-9-18-11)14-6-2-5-13(15)12(14)10-16/h2-6,9H,7-8H2,1H3.
What are the key properties of 2-bromo-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile?
2-bromo-6-[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-6-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile is sourced from PubChem (CID 114881184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).