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

C16H19N3 — CID 103203066

IUPAC1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
SMILESCc1cc(C)c(NCc2cc(C#N)n(C)c2)c(C)c1
InChIInChI=1S/C16H19N3/c1-11-5-12(2)16(13(3)6-11)18-9-14-7-15(8-17)19(4)10-14/h5-7,10,18H,9H2,1-4H3
InChIKeyAGCYLNBFPAGCIC-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.43
Rot. Bonds3

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

1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile (PubChem CID 103203066) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
PubChem CID103203066
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
SMILESCc1cc(C)c(NCc2cc(C#N)n(C)c2)c(C)c1
InChIInChI=1S/C16H19N3/c1-11-5-12(2)16(13(3)6-11)18-9-14-7-15(8-17)19(4)10-14/h5-7,10,18H,9H2,1-4H3
InChIKeyAGCYLNBFPAGCIC-UHFFFAOYSA-N
XLogP3.43
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203078
4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202443
4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203332
4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202667
1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 115977096
1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile
CID 103203197
4-[[3-(dimethylamino)-4-methylanilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203486
4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202971
4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203107
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid
CID 103202922
1-methyl-4-[(1,3-thiazol-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 103203387
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203381

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile (CID 103203066) is 1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile is Cc1cc(C)c(NCc2cc(C#N)n(C)c2)c(C)c1.
What is the InChIKey of 1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile?
The InChIKey is AGCYLNBFPAGCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-11-5-12(2)16(13(3)6-11)18-9-14-7-15(8-17)19(4)10-14/h5-7,10,18H,9H2,1-4H3.
What are the key properties of 1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile?
1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile has a molecular weight of 253.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103203066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).