1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile

C17H21N3 — CID 115977096

IUPAC1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
SMILESCc1cc(C)c(NCc2cc(C#N)n(C)c2C)c(C)c1
InChIInChI=1S/C17H21N3/c1-11-6-12(2)17(13(3)7-11)19-10-15-8-16(9-18)20(5)14(15)4/h6-8,19H,10H2,1-5H3
InChIKeyPFMAIQOBMOCAHK-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.74
Rot. Bonds3

About 1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile (PubChem CID 115977096) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
PubChem CID115977096
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
SMILESCc1cc(C)c(NCc2cc(C#N)n(C)c2C)c(C)c1
InChIInChI=1S/C17H21N3/c1-11-6-12(2)17(13(3)7-11)19-10-15-8-16(9-18)20(5)14(15)4/h6-8,19H,10H2,1-5H3
InChIKeyPFMAIQOBMOCAHK-UHFFFAOYSA-N
XLogP3.74
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,6-trimethyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62474954
1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 103203066
1,5-dimethyl-4-[[(6-methyl-3-pyridinyl)amino]methyl]pyrrole-2-carbonitrile
CID 115742362
4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103478607
4-[(cyclopropylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572535
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355
4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115584961
1,5-dimethyl-4-[(thiadiazol-5-ylamino)methyl]pyrrole-2-carbonitrile
CID 107234340
1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115584985
4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103631677
4-(aminomethyl)-1,5-dimethylpyrrole-2-carbonitrile
CID 115685826
4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 113353601

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile (CID 115977096) is 1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile is Cc1cc(C)c(NCc2cc(C#N)n(C)c2C)c(C)c1.
What is the InChIKey of 1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile?
The InChIKey is PFMAIQOBMOCAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-11-6-12(2)17(13(3)7-11)19-10-15-8-16(9-18)20(5)14(15)4/h6-8,19H,10H2,1-5H3.
What are the key properties of 1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile has a molecular weight of 267.38 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 115977096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).