3-[(3-bromothiophen-2-yl)methylamino]butanenitrile

C9H11BrN2S — CID 78924538

IUPAC3-[(3-bromothiophen-2-yl)methylamino]butanenitrile
SMILESCC(CC#N)NCc1sccc1Br
InChIInChI=1S/C9H11BrN2S/c1-7(2-4-11)12-6-9-8(10)3-5-13-9/h3,5,7,12H,2,6H2,1H3
InChIKeyAVKAZAILOHFQOM-UHFFFAOYSA-N
MW259.17 g/mol
LogP2.90
Rot. Bonds4

About 3-[(3-bromothiophen-2-yl)methylamino]butanenitrile

3-[(3-bromothiophen-2-yl)methylamino]butanenitrile (PubChem CID 78924538) has the molecular formula C9H11BrN2S and a molecular weight of 259.17 g/mol. Its IUPAC name is 3-[(3-bromothiophen-2-yl)methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(3-bromothiophen-2-yl)methylamino]butanenitrile
PubChem CID78924538
Molecular FormulaC9H11BrN2S
Molecular Weight259.17 g/mol
Exact Mass257.98
IUPAC Name3-[(3-bromothiophen-2-yl)methylamino]butanenitrile
SMILESCC(CC#N)NCc1sccc1Br
InChIInChI=1S/C9H11BrN2S/c1-7(2-4-11)12-6-9-8(10)3-5-13-9/h3,5,7,12H,2,6H2,1H3
InChIKeyAVKAZAILOHFQOM-UHFFFAOYSA-N
XLogP2.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methylthiophen-2-yl)methylamino]butanenitrile
CID 78953450
N-[(3-bromothiophen-2-yl)methyl]hex-5-en-2-amine
CID 104583115
N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide
CID 78996324
N-[(3-bromothiophen-2-yl)methyl]-1-(3-chlorophenyl)propan-2-amine
CID 113297998
N-[(3-bromothiophen-2-yl)methyl]-1-cyclohexylethanamine
CID 63491927
5-[2-[(3-bromothiophen-2-yl)methylamino]propyl]pyrrolidin-2-one
CID 167974702
(1R)-1-(3-bromophenyl)-N-[(3-bromothiophen-2-yl)methyl]ethanamine
CID 81382475
N-[(3-bromothiophen-2-yl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115889140
(1R)-N-[(3-bromothiophen-2-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81387303
3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile
CID 61016435
2-[(3-bromothiophen-2-yl)methylamino]-N-(ethylcarbamoyl)propanamide
CID 78983667
2-[(3-bromothiophen-2-yl)methylamino]-N-(2-methylbutan-2-yl)propanamide
CID 78983885

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromothiophen-2-yl)methylamino]butanenitrile?
The IUPAC name of 3-[(3-bromothiophen-2-yl)methylamino]butanenitrile (CID 78924538) is 3-[(3-bromothiophen-2-yl)methylamino]butanenitrile.
What is the SMILES notation for 3-[(3-bromothiophen-2-yl)methylamino]butanenitrile?
The canonical SMILES for 3-[(3-bromothiophen-2-yl)methylamino]butanenitrile is CC(CC#N)NCc1sccc1Br.
What is the InChIKey of 3-[(3-bromothiophen-2-yl)methylamino]butanenitrile?
The InChIKey is AVKAZAILOHFQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2S/c1-7(2-4-11)12-6-9-8(10)3-5-13-9/h3,5,7,12H,2,6H2,1H3.
What are the key properties of 3-[(3-bromothiophen-2-yl)methylamino]butanenitrile?
3-[(3-bromothiophen-2-yl)methylamino]butanenitrile has a molecular weight of 259.17 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromothiophen-2-yl)methylamino]butanenitrile is sourced from PubChem (CID 78924538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).