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

C14H23N3O — CID 106008187

IUPAC2-amino-4,5-dimethyl-1-(4-propan-2-yloxybutyl)pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(CCCCOC(C)C)c1C
InChIInChI=1S/C14H23N3O/c1-10(2)18-8-6-5-7-17-12(4)11(3)13(9-15)14(17)16/h10H,5-8,16H2,1-4H3
InChIKeyYYYIGAOQYBIRDJ-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.76
Rot. Bonds6

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

2-amino-4,5-dimethyl-1-(4-propan-2-yloxybutyl)pyrrole-3-carbonitrile (PubChem CID 106008187) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-amino-4,5-dimethyl-1-(4-propan-2-yloxybutyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,5-dimethyl-1-(4-propan-2-yloxybutyl)pyrrole-3-carbonitrile
PubChem CID106008187
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-amino-4,5-dimethyl-1-(4-propan-2-yloxybutyl)pyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(CCCCOC(C)C)c1C
InChIInChI=1S/C14H23N3O/c1-10(2)18-8-6-5-7-17-12(4)11(3)13(9-15)14(17)16/h10H,5-8,16H2,1-4H3
InChIKeyYYYIGAOQYBIRDJ-UHFFFAOYSA-N
XLogP2.76
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.76
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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Related Compounds

2-amino-4,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carbonitrile
CID 82947324
2-amino-1-[3-(diethylamino)propyl]-4,5-dimethylpyrrole-3-carbonitrile
CID 43159151
2-amino-4,5-dimethyl-1-(2-phenoxyethyl)pyrrole-3-carbonitrile
CID 54949070
2-amino-1-(2,2-difluoroethyl)-4,5-dimethylpyrrole-3-carbonitrile
CID 115408294
2-amino-4,5-dimethyl-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrole-3-carbonitrile
CID 112685374
6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117340
5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117350
ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate
CID 106007875
3-chloro-5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole
CID 106008538
2-amino-1-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
CID 55052993
2-amino-1-[(2,4-dichlorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
CID 71670443
6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
CID 19117423

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethyl-1-(4-propan-2-yloxybutyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-4,5-dimethyl-1-(4-propan-2-yloxybutyl)pyrrole-3-carbonitrile (CID 106008187) is 2-amino-4,5-dimethyl-1-(4-propan-2-yloxybutyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-4,5-dimethyl-1-(4-propan-2-yloxybutyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-4,5-dimethyl-1-(4-propan-2-yloxybutyl)pyrrole-3-carbonitrile is Cc1c(C#N)c(N)n(CCCCOC(C)C)c1C.
What is the InChIKey of 2-amino-4,5-dimethyl-1-(4-propan-2-yloxybutyl)pyrrole-3-carbonitrile?
The InChIKey is YYYIGAOQYBIRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10(2)18-8-6-5-7-17-12(4)11(3)13(9-15)14(17)16/h10H,5-8,16H2,1-4H3.
What are the key properties of 2-amino-4,5-dimethyl-1-(4-propan-2-yloxybutyl)pyrrole-3-carbonitrile?
2-amino-4,5-dimethyl-1-(4-propan-2-yloxybutyl)pyrrole-3-carbonitrile has a molecular weight of 249.36 g/mol, XLogP of 2.76, 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-(4-propan-2-yloxybutyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 106008187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).