4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C13H21N3OS — CID 103649117

IUPAC4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNCCSCCCO)cc(C#N)n1C
InChIInChI=1S/C13H21N3OS/c1-11-12(8-13(9-14)16(11)2)10-15-4-7-18-6-3-5-17/h8,15,17H,3-7,10H2,1-2H3
InChIKeyJNJNRGUZTBNLGS-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.41
Rot. Bonds8

About 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 103649117) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID103649117
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNCCSCCCO)cc(C#N)n1C
InChIInChI=1S/C13H21N3OS/c1-11-12(8-13(9-14)16(11)2)10-15-4-7-18-6-3-5-17/h8,15,17H,3-7,10H2,1-2H3
InChIKeyJNJNRGUZTBNLGS-UHFFFAOYSA-N
XLogP1.41
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103924161
1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile
CID 113240156
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355
4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103845639
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111469102
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 94778637
1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile
CID 115573354
1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile
CID 115584427
4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111114446
1,5-dimethyl-4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]pyrrole-2-carbonitrile
CID 104626788

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 103649117) is 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNCCSCCCO)cc(C#N)n1C.
What is the InChIKey of 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is JNJNRGUZTBNLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-11-12(8-13(9-14)16(11)2)10-15-4-7-18-6-3-5-17/h8,15,17H,3-7,10H2,1-2H3.
What are the key properties of 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 267.40 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 103649117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).