2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile

C14H13BrN2S — CID 107803553

IUPAC2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile
SMILESCc1cccc(NC(C)c2ccc(Br)s2)c1C#N
InChIInChI=1S/C14H13BrN2S/c1-9-4-3-5-12(11(9)8-16)17-10(2)13-6-7-14(15)18-13/h3-7,10,17H,1-2H3
InChIKeyHBWCZTQUUVIVJO-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.86
Rot. Bonds3

About 2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile

2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile (PubChem CID 107803553) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile
PubChem CID107803553
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile
SMILESCc1cccc(NC(C)c2ccc(Br)s2)c1C#N
InChIInChI=1S/C14H13BrN2S/c1-9-4-3-5-12(11(9)8-16)17-10(2)13-6-7-14(15)18-13/h3-7,10,17H,1-2H3
InChIKeyHBWCZTQUUVIVJO-UHFFFAOYSA-N
XLogP4.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(5-bromofuran-2-yl)ethylamino]-6-methylbenzonitrile
CID 107803391
N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dichloroaniline
CID 63422025
2-(1,1-difluoropropan-2-ylamino)-6-methylbenzonitrile
CID 107803393
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methylpyridin-3-amine
CID 79042136
2,6-dibromo-N-[1-(5-bromothiophen-2-yl)ethyl]aniline
CID 107597590
4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol
CID 106953509
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline
CID 63418639
2-(1-cyanopropylamino)-6-methylbenzonitrile
CID 107804258
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 54897980
2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
CID 104716465
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 54897879
N-[1-(5-bromothiophen-2-yl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63433281

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile?
The IUPAC name of 2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile (CID 107803553) is 2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile?
The canonical SMILES for 2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile is Cc1cccc(NC(C)c2ccc(Br)s2)c1C#N.
What is the InChIKey of 2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile?
The InChIKey is HBWCZTQUUVIVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-9-4-3-5-12(11(9)8-16)17-10(2)13-6-7-14(15)18-13/h3-7,10,17H,1-2H3.
What are the key properties of 2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile?
2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile has a molecular weight of 321.24 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromothiophen-2-yl)ethylamino]-6-methylbenzonitrile is sourced from PubChem (CID 107803553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).