3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile

C14H13BrN2S — CID 54942356

IUPAC3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cc1csc(Br)c1
InChIInChI=1S/C14H13BrN2S/c1-17(9-13-6-14(15)18-10-13)8-12-4-2-3-11(5-12)7-16/h2-6,10H,8-9H2,1H3
InChIKeyKTTYVTIGKJPKGY-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.01
Rot. Bonds4

About 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile

3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile (PubChem CID 54942356) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile
PubChem CID54942356
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cc1csc(Br)c1
InChIInChI=1S/C14H13BrN2S/c1-17(9-13-6-14(15)18-10-13)8-12-4-2-3-11(5-12)7-16/h2-6,10H,8-9H2,1H3
InChIKeyKTTYVTIGKJPKGY-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridine-2-carbonitrile
CID 63883829
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CID 37421336
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
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3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 54942854
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
CID 43646973
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
2-[(5-bromothiophen-3-yl)methyl-methylamino]-N-(4-cyanophenyl)acetamide
CID 60977090
3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
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3-[[methyl(pentyl)amino]methyl]benzonitrile
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N-[(5-bromothiophen-3-yl)methyl]-4-cyano-N-methylbenzamide
CID 47389178

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile (CID 54942356) is 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)Cc1csc(Br)c1.
What is the InChIKey of 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile?
The InChIKey is KTTYVTIGKJPKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-17(9-13-6-14(15)18-10-13)8-12-4-2-3-11(5-12)7-16/h2-6,10H,8-9H2,1H3.
What are the key properties of 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile?
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile has a molecular weight of 321.24 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 54942356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).