1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile

C13H19N3 — CID 115633152

IUPAC1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile
SMILESC=CCC(C)NCc1cc(C#N)n(C)c1C
InChIInChI=1S/C13H19N3/c1-5-6-10(2)15-9-12-7-13(8-14)16(4)11(12)3/h5,7,10,15H,1,6,9H2,2-4H3
InChIKeyCQYSTBAENRDGCV-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.26
Rot. Bonds5

About 1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile (PubChem CID 115633152) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile
PubChem CID115633152
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile
SMILESC=CCC(C)NCc1cc(C#N)n(C)c1C
InChIInChI=1S/C13H19N3/c1-5-6-10(2)15-9-12-7-13(8-14)16(4)11(12)3/h5,7,10,15H,1,6,9H2,2-4H3
InChIKeyCQYSTBAENRDGCV-UHFFFAOYSA-N
XLogP2.26
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.26
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

1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazine
CID 247631
1,5-Dimethylpyrrole-2-carbonitrile
CID 91812
2-Cyano-N-cycloheptyl-3-(1,2,5-trimethyl-1H-pyrrol-3-yl)-acrylamide
CID 817558
5-(4-aminophenyl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 16050430
2,6-Dimethyl-3-(1-methyl-2-pyrrolidinyl)pyridine
CID 3053191
3,5-dimethyl-1H-pyrrole-2-carbonitrile
CID 2763165
Antitubercular agent-15
CID 163409150
1-cyclohexyl-N-[[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methyl]methanamine
CID 168295847
Indolizine, 5,6,7,8-tetrahydro-3-(3-aminopropyl)-2-methyl-
CID 47677
Indolizine, 5,6,7,8-tetrahydro-3-(3-(ethylamino)propyl)-2-methyl-
CID 47678
(1,2,5-trimethyl-1H-pyrrol-3-yl)methanamine
CID 42282040
4-(2,5-dimethyl-1H-pyrrol-1-yl)piperidine
CID 22557716

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile (CID 115633152) is 1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile is C=CCC(C)NCc1cc(C#N)n(C)c1C.
What is the InChIKey of 1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile?
The InChIKey is CQYSTBAENRDGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-5-6-10(2)15-9-12-7-13(8-14)16(4)11(12)3/h5,7,10,15H,1,6,9H2,2-4H3.
What are the key properties of 1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile has a molecular weight of 217.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(pent-4-en-2-ylamino)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 115633152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).