2-(2-imidazol-1-ylanilino)butanoic acid

C13H15N3O2 — CID 115352432

IUPAC2-(2-imidazol-1-ylanilino)butanoic acid
SMILESCCC(Nc1ccccc1-n1ccnc1)C(=O)O
InChIInChI=1S/C13H15N3O2/c1-2-10(13(17)18)15-11-5-3-4-6-12(11)16-8-7-14-9-16/h3-10,15H,2H2,1H3,(H,17,18)
InChIKeyGHOHSMZSTNHYOJ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.15
Rot. Bonds5

About 2-(2-imidazol-1-ylanilino)butanoic acid

2-(2-imidazol-1-ylanilino)butanoic acid (PubChem CID 115352432) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(2-imidazol-1-ylanilino)butanoic acid.

Molecular Properties

Compound Name2-(2-imidazol-1-ylanilino)butanoic acid
PubChem CID115352432
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-(2-imidazol-1-ylanilino)butanoic acid
SMILESCCC(Nc1ccccc1-n1ccnc1)C(=O)O
InChIInChI=1S/C13H15N3O2/c1-2-10(13(17)18)15-11-5-3-4-6-12(11)16-8-7-14-9-16/h3-10,15H,2H2,1H3,(H,17,18)
InChIKeyGHOHSMZSTNHYOJ-UHFFFAOYSA-N
XLogP2.15
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylbutyl)-2-imidazol-1-ylaniline
CID 43673499
N-(2-imidazol-1-ylphenyl)-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119844180
2-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534236
N-(2-imidazol-1-ylphenyl)-2-(propan-2-ylamino)acetamide
CID 60842536
N-(2-imidazol-1-ylphenyl)decanamide
CID 12911522
N-[(2-ethylphenyl)methyl]-2-imidazol-1-ylaniline
CID 62392271
N-(2-imidazol-1-ylphenyl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 55597500
N-(2-imidazol-1-ylphenyl)imidazole-1-carboxamide
CID 81257478
1-(2-imidazol-1-ylphenyl)propan-1-one
CID 18474619
N-(2-imidazol-1-ylphenyl)-4-methylbenzamide
CID 12911544
N-(2-imidazol-1-ylphenyl)-4-(propan-2-ylamino)butanamide
CID 60849200
2-(naphthalen-1-ylamino)butanoic acid
CID 64667732

Frequently Asked Questions

What is the IUPAC name of 2-(2-imidazol-1-ylanilino)butanoic acid?
The IUPAC name of 2-(2-imidazol-1-ylanilino)butanoic acid (CID 115352432) is 2-(2-imidazol-1-ylanilino)butanoic acid.
What is the SMILES notation for 2-(2-imidazol-1-ylanilino)butanoic acid?
The canonical SMILES for 2-(2-imidazol-1-ylanilino)butanoic acid is CCC(Nc1ccccc1-n1ccnc1)C(=O)O.
What is the InChIKey of 2-(2-imidazol-1-ylanilino)butanoic acid?
The InChIKey is GHOHSMZSTNHYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-10(13(17)18)15-11-5-3-4-6-12(11)16-8-7-14-9-16/h3-10,15H,2H2,1H3,(H,17,18).
What are the key properties of 2-(2-imidazol-1-ylanilino)butanoic acid?
2-(2-imidazol-1-ylanilino)butanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imidazol-1-ylanilino)butanoic acid is sourced from PubChem (CID 115352432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).