4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile

C15H16BrN3 — CID 103203078

IUPAC4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCc1cc(Br)cc(C)c1NCc1cc(C#N)n(C)c1
InChIInChI=1S/C15H16BrN3/c1-10-4-13(16)5-11(2)15(10)18-8-12-6-14(7-17)19(3)9-12/h4-6,9,18H,8H2,1-3H3
InChIKeyHEAQILJQWMOGCJ-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.89
Rot. Bonds3

About 4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile

4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103203078) has the molecular formula C15H16BrN3 and a molecular weight of 318.22 g/mol. Its IUPAC name is 4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103203078
Molecular FormulaC15H16BrN3
Molecular Weight318.22 g/mol
Exact Mass317.05
IUPAC Name4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCc1cc(Br)cc(C)c1NCc1cc(C#N)n(C)c1
InChIInChI=1S/C15H16BrN3/c1-10-4-13(16)5-11(2)15(10)18-8-12-6-14(7-17)19(3)9-12/h4-6,9,18H,8H2,1-3H3
InChIKeyHEAQILJQWMOGCJ-UHFFFAOYSA-N
XLogP3.89
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-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

1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 103203066
4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203332
4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202443
4-[(4-bromo-2-chloroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202692
4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202495
4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202667
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203572
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103203078) is 4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile is Cc1cc(Br)cc(C)c1NCc1cc(C#N)n(C)c1.
What is the InChIKey of 4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is HEAQILJQWMOGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3/c1-10-4-13(16)5-11(2)15(10)18-8-12-6-14(7-17)19(3)9-12/h4-6,9,18H,8H2,1-3H3.
What are the key properties of 4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 318.22 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103203078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).