4-(1H-imidazol-1-yl)aniline

C9H9N3 — CID 320165

IUPAC4-imidazol-1-ylaniline
SMILESC1=CC(=CC=C1N)N2C=CN=C2
InChIInChI=1S/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2
InChIKeyLVOASPZGXNAHJI-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.00
Rot. Bonds1

About 4-(1H-imidazol-1-yl)aniline

4-(1H-imidazol-1-yl)aniline (PubChem CID 320165) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 4-imidazol-1-ylaniline.

Molecular Properties

Compound Name4-(1H-imidazol-1-yl)aniline
PubChem CID320165
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name4-imidazol-1-ylaniline
SMILESC1=CC(=CC=C1N)N2C=CN=C2
InChIInChI=1S/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2
InChIKeyLVOASPZGXNAHJI-UHFFFAOYSA-N
XLogP1.00
TPSA43.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity141

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Trim
CID 1359
2-Methyl-4-nitro-1-(4-nitrophenyl)-1H-imidazole
CID 71900
1-Phenylimidazole
CID 81595
1-(4-Chlorophenyl)-1H-imidazole
CID 142859
4-(2-methyl-1H-imidazol-1-yl)aniline
CID 3157478
3-(1H-Imidazol-1-ylmethyl)aniline
CID 6481821
1-(4-Nitrophenyl)-1H-imidazole
CID 123155
1-(4-Aminobenzyl)-1H-imidazole
CID 1265319
1-(3-Chlorophenyl)-1H-imidazole
CID 99349
1-(4-Fluorophenyl)imidazole
CID 140833
N-(1H-imidazol-4-ylmethyl)aniline
CID 13178307
3-(2-Methyl-1H-imidazol-1-yl)pyridine
CID 16654686

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-1-yl)aniline?
The IUPAC name of 4-(1H-imidazol-1-yl)aniline (CID 320165) is 4-imidazol-1-ylaniline.
What is the SMILES notation for 4-(1H-imidazol-1-yl)aniline?
The canonical SMILES for 4-(1H-imidazol-1-yl)aniline is C1=CC(=CC=C1N)N2C=CN=C2.
What is the InChIKey of 4-(1H-imidazol-1-yl)aniline?
The InChIKey is LVOASPZGXNAHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2.
What are the key properties of 4-(1H-imidazol-1-yl)aniline?
4-(1H-imidazol-1-yl)aniline has a molecular weight of 159.19 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-1-yl)aniline is sourced from PubChem (CID 320165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).