4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile

C13H10BrClN2S — CID 63512149

IUPAC4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile
SMILESCN(Cc1cc(Br)cs1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H10BrClN2S/c1-17(7-12-4-10(14)8-18-12)11-3-2-9(6-16)13(15)5-11/h2-5,8H,7H2,1H3
InChIKeyORUONBKMGCBUFQ-UHFFFAOYSA-N
MW341.66 g/mol
LogP4.67
Rot. Bonds3

About 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile

4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile (PubChem CID 63512149) has the molecular formula C13H10BrClN2S and a molecular weight of 341.66 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile
PubChem CID63512149
Molecular FormulaC13H10BrClN2S
Molecular Weight341.66 g/mol
Exact Mass339.94
IUPAC Name4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile
SMILESCN(Cc1cc(Br)cs1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H10BrClN2S/c1-17(7-12-4-10(14)8-18-12)11-3-2-9(6-16)13(15)5-11/h2-5,8H,7H2,1H3
InChIKeyORUONBKMGCBUFQ-UHFFFAOYSA-N
XLogP4.67
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.66
LogP ≤ 54.67
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
2-chloro-4-[furan-3-ylmethyl(methyl)amino]benzonitrile
CID 55154145
2-chloro-4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 62944238
2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile
CID 62944337
4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylaniline
CID 113295412
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile
CID 54984570
4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123925
1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 114065802
4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 54984665
2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276024
2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
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2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile
CID 81056253

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile (CID 63512149) is 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile is CN(Cc1cc(Br)cs1)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile?
The InChIKey is ORUONBKMGCBUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2S/c1-17(7-12-4-10(14)8-18-12)11-3-2-9(6-16)13(15)5-11/h2-5,8H,7H2,1H3.
What are the key properties of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile?
4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile has a molecular weight of 341.66 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile is sourced from PubChem (CID 63512149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).