2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile

C13H21N3O — CID 82947324

IUPAC2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile
SMILESCCCOCCCn1c(C)c(C)c(C#N)c1N
InChIInChI=1S/C13H21N3O/c1-4-7-17-8-5-6-16-11(3)10(2)12(9-14)13(16)15/h4-8,15H2,1-3H3
InChIKeyJGDKWFHTVBCHPQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.38
Rot. Bonds6

About 2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile

2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile (PubChem CID 82947324) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile
PubChem CID82947324
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile
SMILESCCCOCCCn1c(C)c(C)c(C#N)c1N
InChIInChI=1S/C13H21N3O/c1-4-7-17-8-5-6-16-11(3)10(2)12(9-14)13(16)15/h4-8,15H2,1-3H3
InChIKeyJGDKWFHTVBCHPQ-UHFFFAOYSA-N
XLogP2.38
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile (CID 82947324) is 2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile is CCCOCCCn1c(C)c(C)c(C#N)c1N.
What is the InChIKey of 2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile?
The InChIKey is JGDKWFHTVBCHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-7-17-8-5-6-16-11(3)10(2)12(9-14)13(16)15/h4-8,15H2,1-3H3.
What are the key properties of 2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile?
2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile has a molecular weight of 235.33 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 82947324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).