3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid

C15H15N3O2 — CID 103202922

IUPAC3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1cc(C#N)n(C)c1
InChIInChI=1S/C15H15N3O2/c1-10-3-4-12(15(19)20)6-14(10)17-8-11-5-13(7-16)18(2)9-11/h3-6,9,17H,8H2,1-2H3,(H,19,20)
InChIKeyCCSLQNZBBUDVQT-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.52
Rot. Bonds4

About 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid

3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid (PubChem CID 103202922) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid
PubChem CID103202922
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1cc(C#N)n(C)c1
InChIInChI=1S/C15H15N3O2/c1-10-3-4-12(15(19)20)6-14(10)17-8-11-5-13(7-16)18(2)9-11/h3-6,9,17H,8H2,1-2H3,(H,19,20)
InChIKeyCCSLQNZBBUDVQT-UHFFFAOYSA-N
XLogP2.52
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
CID 103202996
4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203332
4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202443
4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202971
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate
CID 103202758
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate
CID 103202916
4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202667
4-[(4-ethoxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203107
4-[[3-(dimethylamino)-4-methylanilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203486
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 2995268
4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid
CID 19624653

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid (CID 103202922) is 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NCc1cc(C#N)n(C)c1.
What is the InChIKey of 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid?
The InChIKey is CCSLQNZBBUDVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-10-3-4-12(15(19)20)6-14(10)17-8-11-5-13(7-16)18(2)9-11/h3-6,9,17H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid?
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 103202922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).