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

C15H17N3 — CID 103202443

IUPAC4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCc1ccc(NCc2cc(C#N)n(C)c2)c(C)c1
InChIInChI=1S/C15H17N3/c1-11-4-5-15(12(2)6-11)17-9-13-7-14(8-16)18(3)10-13/h4-7,10,17H,9H2,1-3H3
InChIKeyWQQWUHAVBZKEAD-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.13
Rot. Bonds3

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

4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103202443) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103202443
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCc1ccc(NCc2cc(C#N)n(C)c2)c(C)c1
InChIInChI=1S/C15H17N3/c1-11-4-5-15(12(2)6-11)17-9-13-7-14(8-16)18(3)10-13/h4-7,10,17H,9H2,1-3H3
InChIKeyWQQWUHAVBZKEAD-UHFFFAOYSA-N
XLogP3.13
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203332
4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202667
4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203107
1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 103203066
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate
CID 103202758
4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202971
4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202495
4-[(4-bromo-2-chloroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202692
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid
CID 103202922
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
CID 103202996
4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203078
4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202488

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103202443) is 4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile is Cc1ccc(NCc2cc(C#N)n(C)c2)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is WQQWUHAVBZKEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-11-4-5-15(12(2)6-11)17-9-13-7-14(8-16)18(3)10-13/h4-7,10,17H,9H2,1-3H3.
What are the key properties of 4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 239.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103202443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).