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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Related Compounds

1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethanol
CID 62911682
5-amino-2-(4,5-dimethylimidazol-1-yl)-N-methylbenzenesulfonamide
CID 103287604
N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine
CID 62911199
N-[[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]methyl]cyclopropanamine
CID 81150635
2-(4,5-dimethylimidazol-1-yl)pyridin-4-amine
CID 62352299
3-chloro-4-(1,2,4-triazol-4-yl)aniline
CID 56828619
5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid
CID 62352145
1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole
CID 107086042
[4-(4,5-dimethylimidazol-1-yl)-3-fluorophenyl]methanamine
CID 62349826
4-(4,5-dimethylimidazol-1-yl)-3-methylbenzaldehyde
CID 62352057
2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile
CID 107928017
1-(3-chlorophenyl)-4,5-dimethylimidazole
CID 125478648

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).