4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile

C15H17N3O2 — CID 103202497

IUPAC4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCOc1ccc(NCc2cc(C#N)n(C)c2)cc1OC
InChIInChI=1S/C15H17N3O2/c1-18-10-11(6-13(18)8-16)9-17-12-4-5-14(19-2)15(7-12)20-3/h4-7,10,17H,9H2,1-3H3
InChIKeyWMJXIFHSEAXGEW-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.53
Rot. Bonds5

About 4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile

4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103202497) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103202497
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCOc1ccc(NCc2cc(C#N)n(C)c2)cc1OC
InChIInChI=1S/C15H17N3O2/c1-18-10-11(6-13(18)8-16)9-17-12-4-5-14(19-2)15(7-12)20-3/h4-7,10,17H,9H2,1-3H3
InChIKeyWMJXIFHSEAXGEW-UHFFFAOYSA-N
XLogP2.53
TPSA59.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-ethoxy-4-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202930
4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202870
4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 107678363
1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile
CID 103202567
4-[[3-(dimethylamino)-4-methylanilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203486
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203461
2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide
CID 103202859
1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile
CID 103203197
4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202971
4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide
CID 103202774
4-[[2-(methoxymethyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202753
N-[(3,4-dimethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 62904039

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103202497) is 4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile is COc1ccc(NCc2cc(C#N)n(C)c2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is WMJXIFHSEAXGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-18-10-11(6-13(18)8-16)9-17-12-4-5-14(19-2)15(7-12)20-3/h4-7,10,17H,9H2,1-3H3.
What are the key properties of 4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 271.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103202497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).