5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline

C13H17N3O — CID 115038414

IUPAC5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline
SMILESCCc1nc(-c2ccc(OC)c(N)c2)c(C)[nH]1
InChIInChI=1S/C13H17N3O/c1-4-12-15-8(2)13(16-12)9-5-6-11(17-3)10(14)7-9/h5-7H,4,14H2,1-3H3,(H,15,16)
InChIKeyKMLYQLWRMWYOFK-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.54
Rot. Bonds3

About 5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline

5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline (PubChem CID 115038414) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline.

Molecular Properties

Compound Name5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline
PubChem CID115038414
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline
SMILESCCc1nc(-c2ccc(OC)c(N)c2)c(C)[nH]1
InChIInChI=1S/C13H17N3O/c1-4-12-15-8(2)13(16-12)9-5-6-11(17-3)10(14)7-9/h5-7H,4,14H2,1-3H3,(H,15,16)
InChIKeyKMLYQLWRMWYOFK-UHFFFAOYSA-N
XLogP2.54
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.54
H-Bond Donors ≤ 52
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 5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline?
The IUPAC name of 5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline (CID 115038414) is 5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline.
What is the SMILES notation for 5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline?
The canonical SMILES for 5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline is CCc1nc(-c2ccc(OC)c(N)c2)c(C)[nH]1.
What is the InChIKey of 5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline?
The InChIKey is KMLYQLWRMWYOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-12-15-8(2)13(16-12)9-5-6-11(17-3)10(14)7-9/h5-7H,4,14H2,1-3H3,(H,15,16).
What are the key properties of 5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline?
5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline has a molecular weight of 231.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methoxyaniline is sourced from PubChem (CID 115038414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).