4-imidazol-1-ylaniline;trihydrochloride

C9H12Cl3N3 — CID 68693958

IUPAC4-imidazol-1-ylaniline;trihydrochloride
SMILESCl.Cl.Cl.Nc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C9H9N3.3ClH/c10-8-1-3-9(4-2-8)12-6-5-11-7-12;;;/h1-7H,10H2;3*1H
InChIKeyYBKQCULCWXJYAV-UHFFFAOYSA-N
MW268.58 g/mol
LogP2.72
Rot. Bonds1

About 4-imidazol-1-ylaniline;trihydrochloride

4-imidazol-1-ylaniline;trihydrochloride (PubChem CID 68693958) has the molecular formula C9H12Cl3N3 and a molecular weight of 268.58 g/mol. Its IUPAC name is 4-imidazol-1-ylaniline;trihydrochloride.

Molecular Properties

Compound Name4-imidazol-1-ylaniline;trihydrochloride
PubChem CID68693958
Molecular FormulaC9H12Cl3N3
Molecular Weight268.58 g/mol
Exact Mass267.01
IUPAC Name4-imidazol-1-ylaniline;trihydrochloride
SMILESCl.Cl.Cl.Nc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C9H9N3.3ClH/c10-8-1-3-9(4-2-8)12-6-5-11-7-12;;;/h1-7H,10H2;3*1H
InChIKeyYBKQCULCWXJYAV-UHFFFAOYSA-N
XLogP2.72
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.58
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-imidazol-1-ylphenyl)arsane
CID 173134933
1-(4-imidazol-1-ylphenyl)ethanamine;dihydrochloride
CID 91654248
1-(4-fluorophenyl)imidazole;hydrobromide
CID 175571353
1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole
CID 162718283
1-[4-[3,5-bis(4-imidazol-1-ylphenyl)phenyl]phenyl]imidazole
CID 102142171
3,5-bis(4-imidazol-1-ylphenyl)-1,2,4-triazol-4-amine
CID 91579296
3,4-di(imidazol-1-yl)aniline
CID 129289428
4-imidazol-1-yl-2-methylaniline
CID 14450260
N'-hydroxy-4-imidazol-1-ylbenzenecarboximidamide
CID 43188203
tris(4-imidazol-1-ylphenyl) borate
CID 69353024
2-(4-imidazol-1-ylphenyl)acetic acid;hydrochloride
CID 122163959
(1R)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-amine
CID 55278574

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-ylaniline;trihydrochloride?
The IUPAC name of 4-imidazol-1-ylaniline;trihydrochloride (CID 68693958) is 4-imidazol-1-ylaniline;trihydrochloride.
What is the SMILES notation for 4-imidazol-1-ylaniline;trihydrochloride?
The canonical SMILES for 4-imidazol-1-ylaniline;trihydrochloride is Cl.Cl.Cl.Nc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 4-imidazol-1-ylaniline;trihydrochloride?
The InChIKey is YBKQCULCWXJYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3.3ClH/c10-8-1-3-9(4-2-8)12-6-5-11-7-12;;;/h1-7H,10H2;3*1H.
What are the key properties of 4-imidazol-1-ylaniline;trihydrochloride?
4-imidazol-1-ylaniline;trihydrochloride has a molecular weight of 268.58 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-ylaniline;trihydrochloride is sourced from PubChem (CID 68693958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).