4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

C13H17N3 — CID 115696433

IUPAC4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNC2CC=CC2)cc(C#N)n1C
InChIInChI=1S/C13H17N3/c1-10-11(7-13(8-14)16(10)2)9-15-12-5-3-4-6-12/h3-4,7,12,15H,5-6,9H2,1-2H3
InChIKeyNWVWBFSXAPCFLF-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.01
Rot. Bonds3

About 4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 115696433) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID115696433
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNC2CC=CC2)cc(C#N)n1C
InChIInChI=1S/C13H17N3/c1-10-11(7-13(8-14)16(10)2)9-15-12-5-3-4-6-12/h3-4,7,12,15H,5-6,9H2,1-2H3
InChIKeyNWVWBFSXAPCFLF-UHFFFAOYSA-N
XLogP2.01
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(cyclopropylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572535
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile
CID 115610921
4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride
CID 47052603
4-[(1-cyclopropylethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572947
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 124881502
4-[[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 97031950
4-(aminomethyl)-1,5-dimethylpyrrole-2-carbonitrile
CID 115685826
1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 115977096
1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103735836
4-[[(1-ethylcyclobutyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115673864

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 115696433) is 4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNC2CC=CC2)cc(C#N)n1C.
What is the InChIKey of 4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is NWVWBFSXAPCFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10-11(7-13(8-14)16(10)2)9-15-12-5-3-4-6-12/h3-4,7,12,15H,5-6,9H2,1-2H3.
What are the key properties of 4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 115696433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).