4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile

C14H15N3O — CID 103203332

IUPAC4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCc1cc(O)ccc1NCc1cc(C#N)n(C)c1
InChIInChI=1S/C14H15N3O/c1-10-5-13(18)3-4-14(10)16-8-11-6-12(7-15)17(2)9-11/h3-6,9,16,18H,8H2,1-2H3
InChIKeyIHIUOKHFRYXYOW-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.52
Rot. Bonds3

About 4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile

4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103203332) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103203332
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCc1cc(O)ccc1NCc1cc(C#N)n(C)c1
InChIInChI=1S/C14H15N3O/c1-10-5-13(18)3-4-14(10)16-8-11-6-12(7-15)17(2)9-11/h3-6,9,16,18H,8H2,1-2H3
InChIKeyIHIUOKHFRYXYOW-UHFFFAOYSA-N
XLogP2.52
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202443
4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203107
4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202667
1-methyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 103203066
4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202971
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
4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203078
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate
CID 103202758
4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202495
4-[[2-(methoxymethyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202753
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
CID 103202996

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103203332) is 4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile is Cc1cc(O)ccc1NCc1cc(C#N)n(C)c1.
What is the InChIKey of 4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is IHIUOKHFRYXYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-10-5-13(18)3-4-14(10)16-8-11-6-12(7-15)17(2)9-11/h3-6,9,16,18H,8H2,1-2H3.
What are the key properties of 4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 241.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103203332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).