5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile

C12H18N2OS — CID 115675892

IUPAC5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile
SMILESCCC(CC)(CO)NCc1ccc(C#N)s1
InChIInChI=1S/C12H18N2OS/c1-3-12(4-2,9-15)14-8-11-6-5-10(7-13)16-11/h5-6,14-15H,3-4,8-9H2,1-2H3
InChIKeyOOIXUUKEOLRQIT-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.26
Rot. Bonds6

About 5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile

5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile (PubChem CID 115675892) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile
PubChem CID115675892
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile
SMILESCCC(CC)(CO)NCc1ccc(C#N)s1
InChIInChI=1S/C12H18N2OS/c1-3-12(4-2,9-15)14-8-11-6-5-10(7-13)16-11/h5-6,14-15H,3-4,8-9H2,1-2H3
InChIKeyOOIXUUKEOLRQIT-UHFFFAOYSA-N
XLogP2.26
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol
CID 103880567
5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile
CID 115685158
5-[(1-hydroxybutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675340
2-ethyl-2-[(5-phenylthiophen-2-yl)methylamino]propane-1,3-diol
CID 103880591
5-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]thiophene-2-carbonitrile
CID 103729248
2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol
CID 914020
5-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carbonitrile
CID 115689771
2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol
CID 103527285
5-(aminomethyl)thiophene-2-carbonitrile;5-(methylaminomethyl)thiophene-2-carbonitrile
CID 159467647
5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
CID 103729235
5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675860
5-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile (CID 115675892) is 5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile is CCC(CC)(CO)NCc1ccc(C#N)s1.
What is the InChIKey of 5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile?
The InChIKey is OOIXUUKEOLRQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-3-12(4-2,9-15)14-8-11-6-5-10(7-13)16-11/h5-6,14-15H,3-4,8-9H2,1-2H3.
What are the key properties of 5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile?
5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile has a molecular weight of 238.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).