3,4-di(imidazol-1-yl)aniline

C12H11N5 — CID 129289428

IUPAC3,4-di(imidazol-1-yl)aniline
SMILESNc1ccc(-n2ccnc2)c(-n2ccnc2)c1
InChIInChI=1S/C12H11N5/c13-10-1-2-11(16-5-3-14-8-16)12(7-10)17-6-4-15-9-17/h1-9H,13H2
InChIKeyYFMXQFKKMQANHG-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.64
Rot. Bonds2

About 3,4-di(imidazol-1-yl)aniline

3,4-di(imidazol-1-yl)aniline (PubChem CID 129289428) has the molecular formula C12H11N5 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3,4-di(imidazol-1-yl)aniline.

Molecular Properties

Compound Name3,4-di(imidazol-1-yl)aniline
PubChem CID129289428
Molecular FormulaC12H11N5
Molecular Weight225.26 g/mol
Exact Mass225.10
IUPAC Name3,4-di(imidazol-1-yl)aniline
SMILESNc1ccc(-n2ccnc2)c(-n2ccnc2)c1
InChIInChI=1S/C12H11N5/c13-10-1-2-11(16-5-3-14-8-16)12(7-10)17-6-4-15-9-17/h1-9H,13H2
InChIKeyYFMXQFKKMQANHG-UHFFFAOYSA-N
XLogP1.64
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,8-di(imidazol-1-yl)quinoxaline
CID 132507181
4-imidazol-1-ylaniline;trihydrochloride
CID 68693958
4-chloro-5-imidazol-1-ylbenzene-1,2-diamine
CID 10081805
1-[2,3-di(imidazol-1-yl)phenyl]imidazole
CID 141435532
2-imidazol-1-ylaniline;dihydrochloride
CID 46786017
3-amino-4-imidazol-1-ylbenzamide
CID 43448488
5-(aminomethyl)-2-imidazol-1-ylphenol
CID 84662023
1-(4-bromo-2-methylphenyl)imidazole
CID 70332968
ethane;1-(2-fluoro-4-methylphenyl)imidazole
CID 143815689
1-(2-imidazol-1-ylphenyl)pyrazole
CID 125480234
1-(5-bromo-2-imidazol-1-ylphenyl)ethanamine
CID 82968273
5-bromo-2-imidazol-1-ylbenzenecarbothioamide
CID 114892137

Frequently Asked Questions

What is the IUPAC name of 3,4-di(imidazol-1-yl)aniline?
The IUPAC name of 3,4-di(imidazol-1-yl)aniline (CID 129289428) is 3,4-di(imidazol-1-yl)aniline.
What is the SMILES notation for 3,4-di(imidazol-1-yl)aniline?
The canonical SMILES for 3,4-di(imidazol-1-yl)aniline is Nc1ccc(-n2ccnc2)c(-n2ccnc2)c1.
What is the InChIKey of 3,4-di(imidazol-1-yl)aniline?
The InChIKey is YFMXQFKKMQANHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5/c13-10-1-2-11(16-5-3-14-8-16)12(7-10)17-6-4-15-9-17/h1-9H,13H2.
What are the key properties of 3,4-di(imidazol-1-yl)aniline?
3,4-di(imidazol-1-yl)aniline has a molecular weight of 225.26 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(imidazol-1-yl)aniline is sourced from PubChem (CID 129289428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).