3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid

C13H15N3O2 — CID 115127624

IUPAC3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid
SMILESCN(Cc1cc[nH]c1)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H15N3O2/c1-16(8-9-4-5-15-7-9)12-3-2-10(13(17)18)6-11(12)14/h2-7,15H,8,14H2,1H3,(H,17,18)
InChIKeyFAPKYECPOPOQGK-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.93
Rot. Bonds4

About 3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid

3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid (PubChem CID 115127624) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid
PubChem CID115127624
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid
SMILESCN(Cc1cc[nH]c1)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H15N3O2/c1-16(8-9-4-5-15-7-9)12-3-2-10(13(17)18)6-11(12)14/h2-7,15H,8,14H2,1H3,(H,17,18)
InChIKeyFAPKYECPOPOQGK-UHFFFAOYSA-N
XLogP1.93
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 60990166
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3-amino-4-[cyanomethyl(methyl)amino]benzoic acid
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3-[methyl(1H-pyrrol-3-ylmethyl)carbamoyl]benzoic acid
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3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-amino-4-[(4-chlorophenyl)methyl-methylamino]benzamide
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3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid
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3-amino-4-[heptyl(methyl)amino]benzoic acid
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3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
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3-amino-4-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzoic acid
CID 82898997

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid (CID 115127624) is 3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid is CN(Cc1cc[nH]c1)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid?
The InChIKey is FAPKYECPOPOQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16(8-9-4-5-15-7-9)12-3-2-10(13(17)18)6-11(12)14/h2-7,15H,8,14H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid?
3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 115127624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).