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

C16H19N3O — CID 103203107

IUPAC4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCCOc1ccc(NCc2cc(C#N)n(C)c2)c(C)c1
InChIInChI=1S/C16H19N3O/c1-4-20-15-5-6-16(12(2)7-15)18-10-13-8-14(9-17)19(3)11-13/h5-8,11,18H,4,10H2,1-3H3
InChIKeyDPLCDSSLIZORCW-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.22
Rot. Bonds5

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

4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103203107) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103203107
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCCOc1ccc(NCc2cc(C#N)n(C)c2)c(C)c1
InChIInChI=1S/C16H19N3O/c1-4-20-15-5-6-16(12(2)7-15)18-10-13-8-14(9-17)19(3)11-13/h5-8,11,18H,4,10H2,1-3H3
InChIKeyDPLCDSSLIZORCW-UHFFFAOYSA-N
XLogP3.22
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202443
4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203332
4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202971
4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202667
[4-[(4-ethoxy-2-methylanilino)methyl]phenyl]methanol
CID 110006558
2-[4-[(4-ethoxy-2-methylanilino)methyl]pyrazol-1-yl]ethanol
CID 64829629
N-[[4-(difluoromethyl)phenyl]methyl]-4-ethoxy-2-methylaniline
CID 115523834
4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202870
4-[(3-ethoxy-4-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202930
4-ethoxy-2-methyl-N-[(3-methylphenyl)methyl]aniline
CID 54865409
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103203107) is 4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile is CCOc1ccc(NCc2cc(C#N)n(C)c2)c(C)c1.
What is the InChIKey of 4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is DPLCDSSLIZORCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-4-20-15-5-6-16(12(2)7-15)18-10-13-8-14(9-17)19(3)11-13/h5-8,11,18H,4,10H2,1-3H3.
What are the key properties of 4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103203107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).