3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile

C12H17ClN2S — CID 55028558

IUPAC3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)Cc1ccc(Cl)s1
InChIInChI=1S/C12H17ClN2S/c1-10(2)8-15(7-3-6-14)9-11-4-5-12(13)16-11/h4-5,10H,3,7-9H2,1-2H3
InChIKeyWJWFSDWDFYARPL-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.77
Rot. Bonds6

About 3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile

3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile (PubChem CID 55028558) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile
PubChem CID55028558
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)Cc1ccc(Cl)s1
InChIInChI=1S/C12H17ClN2S/c1-10(2)8-15(7-3-6-14)9-11-4-5-12(13)16-11/h4-5,10H,3,7-9H2,1-2H3
InChIKeyWJWFSDWDFYARPL-UHFFFAOYSA-N
XLogP3.77
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 54940299
3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 65476575
3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile
CID 115574403
4-(5-chlorothiophen-2-yl)butanenitrile
CID 82075240
2-[(5-chlorothiophen-2-yl)methyl-propylamino]ethanol
CID 60692382
3-[5-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918830
2-methyl-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)propan-1-amine
CID 107556095
3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 114380436
3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
CID 60649770
3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl-(2-methylpropyl)amino]propanenitrile
CID 80614069
5-[2-cyanoethyl(2-methylpropyl)amino]pentanenitrile
CID 55028946
3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]propanenitrile
CID 64800723

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile (CID 55028558) is 3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile is CC(C)CN(CCC#N)Cc1ccc(Cl)s1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile?
The InChIKey is WJWFSDWDFYARPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-10(2)8-15(7-3-6-14)9-11-4-5-12(13)16-11/h4-5,10H,3,7-9H2,1-2H3.
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile?
3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile has a molecular weight of 256.80 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 55028558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).