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

C14H14ClN3 — CID 103202667

IUPAC4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCc1ccc(NCc2cc(C#N)n(C)c2)c(Cl)c1
InChIInChI=1S/C14H14ClN3/c1-10-3-4-14(13(15)5-10)17-8-11-6-12(7-16)18(2)9-11/h3-6,9,17H,8H2,1-2H3
InChIKeyAKISPBLFOQQSMN-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.47
Rot. Bonds3

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

4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103202667) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103202667
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCc1ccc(NCc2cc(C#N)n(C)c2)c(Cl)c1
InChIInChI=1S/C14H14ClN3/c1-10-3-4-14(13(15)5-10)17-8-11-6-12(7-16)18(2)9-11/h3-6,9,17H,8H2,1-2H3
InChIKeyAKISPBLFOQQSMN-UHFFFAOYSA-N
XLogP3.47
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-2-chloroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202692
4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202443
4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203332
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-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202815
4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202971
4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 107678363
4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203107
4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203078
5-[(2-chloro-4-methylanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 28967528
4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202488

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103202667) is 4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile is Cc1ccc(NCc2cc(C#N)n(C)c2)c(Cl)c1.
What is the InChIKey of 4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is AKISPBLFOQQSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3/c1-10-3-4-14(13(15)5-10)17-8-11-6-12(7-16)18(2)9-11/h3-6,9,17H,8H2,1-2H3.
What are the key properties of 4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 259.74 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103202667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).