4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

C12H15N3 — CID 115866355

IUPAC4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCC#CCNCc1cc(C#N)n(C)c1C
InChIInChI=1S/C12H15N3/c1-4-5-6-14-9-11-7-12(8-13)15(3)10(11)2/h7,14H,6,9H2,1-3H3
InChIKeyKJUGEOKUSCSHKS-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.32
Rot. Bonds3

About 4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 115866355) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID115866355
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCC#CCNCc1cc(C#N)n(C)c1C
InChIInChI=1S/C12H15N3/c1-4-5-6-14-9-11-7-12(8-13)15(3)10(11)2/h7,14H,6,9H2,1-3H3
InChIKeyKJUGEOKUSCSHKS-UHFFFAOYSA-N
XLogP1.32
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103735836
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103924161
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
4-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103992003
4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115696433
1,5-dimethyl-4-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103743384
4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111114446
4-[(cyclopropylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572535
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103649117
1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile
CID 113240156
4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103631677

Frequently Asked Questions

What is the IUPAC name of 4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 115866355) is 4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is CC#CCNCc1cc(C#N)n(C)c1C.
What is the InChIKey of 4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is KJUGEOKUSCSHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-4-5-6-14-9-11-7-12(8-13)15(3)10(11)2/h7,14H,6,9H2,1-3H3.
What are the key properties of 4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 201.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 115866355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).