3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid

C12H13N3O2 — CID 115127619

IUPAC3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCc1ccc[nH]1
InChIInChI=1S/C12H13N3O2/c13-10-6-8(12(16)17)3-4-11(10)15-7-9-2-1-5-14-9/h1-6,14-15H,7,13H2,(H,16,17)
InChIKeyVUZRHDNFHRDIQC-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.91
Rot. Bonds4

About 3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid

3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid (PubChem CID 115127619) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid
PubChem CID115127619
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCc1ccc[nH]1
InChIInChI=1S/C12H13N3O2/c13-10-6-8(12(16)17)3-4-11(10)15-7-9-2-1-5-14-9/h1-6,14-15H,7,13H2,(H,16,17)
InChIKeyVUZRHDNFHRDIQC-UHFFFAOYSA-N
XLogP1.91
TPSA91.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
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3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
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3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
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3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid
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3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid
CID 62905782
3-amino-4-(3-phenoxypropylamino)benzoic acid
CID 62378598
3-amino-4-(1H-indol-3-ylamino)benzoic acid
CID 115127592
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid
CID 130277859
3-amino-4-[[2-(2-hydroxyphenyl)acetyl]amino]benzoic acid
CID 80744121
3-amino-4-(2-cyclohexylethylamino)benzoic acid
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3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid (CID 115127619) is 3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid is Nc1cc(C(=O)O)ccc1NCc1ccc[nH]1.
What is the InChIKey of 3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid?
The InChIKey is VUZRHDNFHRDIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-10-6-8(12(16)17)3-4-11(10)15-7-9-2-1-5-14-9/h1-6,14-15H,7,13H2,(H,16,17).
What are the key properties of 3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid?
3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid has a molecular weight of 231.26 g/mol, XLogP of 1.91, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 115127619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).