3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline

C11H12ClN3 — CID 62351582

IUPAC3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline
SMILESCc1ncn(-c2ccc(N)cc2Cl)c1C
InChIInChI=1S/C11H12ClN3/c1-7-8(2)15(6-14-7)11-4-3-9(13)5-10(11)12/h3-6H,13H2,1-2H3
InChIKeyOIBVMVMZFPCTAD-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.72
Rot. Bonds1

About 3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline

3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline (PubChem CID 62351582) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline
PubChem CID62351582
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline
SMILESCc1ncn(-c2ccc(N)cc2Cl)c1C
InChIInChI=1S/C11H12ClN3/c1-7-8(2)15(6-14-7)11-4-3-9(13)5-10(11)12/h3-6H,13H2,1-2H3
InChIKeyOIBVMVMZFPCTAD-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 ≤ 500221.69
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline?
The IUPAC name of 3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline (CID 62351582) is 3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline.
What is the SMILES notation for 3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline?
The canonical SMILES for 3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline is Cc1ncn(-c2ccc(N)cc2Cl)c1C.
What is the InChIKey of 3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline?
The InChIKey is OIBVMVMZFPCTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-7-8(2)15(6-14-7)11-4-3-9(13)5-10(11)12/h3-6H,13H2,1-2H3.
What are the key properties of 3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline?
3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline has a molecular weight of 221.69 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 3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline is sourced from PubChem (CID 62351582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).