2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid

C15H17ClN2O2 — CID 62474405

IUPAC2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid
SMILESCc1cc(CNc2ccc(Cl)c(C(=O)O)c2)c(C)n1C
InChIInChI=1S/C15H17ClN2O2/c1-9-6-11(10(2)18(9)3)8-17-12-4-5-14(16)13(7-12)15(19)20/h4-7,17H,8H2,1-3H3,(H,19,20)
InChIKeyFCYYMXYGUAYQNB-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.61
Rot. Bonds4

About 2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid

2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid (PubChem CID 62474405) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid
PubChem CID62474405
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid
SMILESCc1cc(CNc2ccc(Cl)c(C(=O)O)c2)c(C)n1C
InChIInChI=1S/C15H17ClN2O2/c1-9-6-11(10(2)18(9)3)8-17-12-4-5-14(16)13(7-12)15(19)20/h4-7,17H,8H2,1-3H3,(H,19,20)
InChIKeyFCYYMXYGUAYQNB-UHFFFAOYSA-N
XLogP3.61
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzamide
CID 62474919
N-[3-[(1,2,5-trimethylpyrrol-3-yl)methylamino]phenyl]acetamide
CID 62473115
2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid
CID 107730669
2-chloro-5-[(2-methoxy-5-methylphenyl)methylamino]benzoic acid
CID 43736330
[4-[(1,2,5-trimethylpyrrol-3-yl)methylamino]phenyl]methanol
CID 113397661
2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43736351
2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid
CID 106042702
2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid
CID 6502002
2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid
CID 62741745
3-N,3-N,4-trimethyl-1-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,3-diamine
CID 115376878
N-[4-methyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylamino]phenyl]acetamide
CID 62475308
2-chloro-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzamide
CID 83086550

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid (CID 62474405) is 2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid is Cc1cc(CNc2ccc(Cl)c(C(=O)O)c2)c(C)n1C.
What is the InChIKey of 2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid?
The InChIKey is FCYYMXYGUAYQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-9-6-11(10(2)18(9)3)8-17-12-4-5-14(16)13(7-12)15(19)20/h4-7,17H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid?
2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid has a molecular weight of 292.77 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 62474405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).