3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid

C15H20N4O2 — CID 63118963

IUPAC3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid
SMILESCCN(CCCn1ccnc1)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H20N4O2/c1-2-19(8-3-7-18-9-6-17-11-18)14-5-4-12(15(20)21)10-13(14)16/h4-6,9-11H,2-3,7-8,16H2,1H3,(H,20,21)
InChIKeyJGFHEWHTDZPASW-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.08
Rot. Bonds7

About 3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid

3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid (PubChem CID 63118963) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid
PubChem CID63118963
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid
SMILESCCN(CCCn1ccnc1)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H20N4O2/c1-2-19(8-3-7-18-9-6-17-11-18)14-5-4-12(15(20)21)10-13(14)16/h4-6,9-11H,2-3,7-8,16H2,1H3,(H,20,21)
InChIKeyJGFHEWHTDZPASW-UHFFFAOYSA-N
XLogP2.08
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
CID 81105948
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61492986
4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid
CID 82784816
2-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]pyridine-4-carboxylic acid
CID 126755730
3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 61492893
benzoic acid;1-propylimidazole
CID 173073057
4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
3-amino-4-[ethyl(furan-2-ylmethyl)amino]benzoic acid
CID 61421271
3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
CID 114103565
3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 63119000
3-amino-4-[butyl(ethyl)amino]-N-methylbenzamide
CID 82989107

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid (CID 63118963) is 3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid is CCN(CCCn1ccnc1)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid?
The InChIKey is JGFHEWHTDZPASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-2-19(8-3-7-18-9-6-17-11-18)14-5-4-12(15(20)21)10-13(14)16/h4-6,9-11H,2-3,7-8,16H2,1H3,(H,20,21).
What are the key properties of 3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid?
3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid is sourced from PubChem (CID 63118963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).