4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

C14H23N3O — CID 103924161

IUPAC4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNCCCCCCO)cc(C#N)n1C
InChIInChI=1S/C14H23N3O/c1-12-13(9-14(10-15)17(12)2)11-16-7-5-3-4-6-8-18/h9,16,18H,3-8,11H2,1-2H3
InChIKeyMJSVJEWJHYWSBU-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.85
Rot. Bonds8

About 4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 103924161) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID103924161
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNCCCCCCO)cc(C#N)n1C
InChIInChI=1S/C14H23N3O/c1-12-13(9-14(10-15)17(12)2)11-16-7-5-3-4-6-8-18/h9,16,18H,3-8,11H2,1-2H3
InChIKeyMJSVJEWJHYWSBU-UHFFFAOYSA-N
XLogP1.85
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103649117
1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile
CID 115573354
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355
1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile
CID 113240156
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-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 94778637
4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111469102
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-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 103924161) is 4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNCCCCCCO)cc(C#N)n1C.
What is the InChIKey of 4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is MJSVJEWJHYWSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-12-13(9-14(10-15)17(12)2)11-16-7-5-3-4-6-8-18/h9,16,18H,3-8,11H2,1-2H3.
What are the key properties of 4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 249.36 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 103924161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).