4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline

C14H19N3O — CID 113452714

IUPAC4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline
SMILESCOc1cc(-c2ncc(C(C)(C)C)[nH]2)ccc1N
InChIInChI=1S/C14H19N3O/c1-14(2,3)12-8-16-13(17-12)9-5-6-10(15)11(7-9)18-4/h5-8H,15H2,1-4H3,(H,16,17)
InChIKeyVIAKSYILGDWUOC-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.96
Rot. Bonds2

About 4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline

4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline (PubChem CID 113452714) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline.

Molecular Properties

Compound Name4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline
PubChem CID113452714
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline
SMILESCOc1cc(-c2ncc(C(C)(C)C)[nH]2)ccc1N
InChIInChI=1S/C14H19N3O/c1-14(2,3)12-8-16-13(17-12)9-5-6-10(15)11(7-9)18-4/h5-8H,15H2,1-4H3,(H,16,17)
InChIKeyVIAKSYILGDWUOC-UHFFFAOYSA-N
XLogP2.96
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline
CID 61394671
2-(4-amino-3-methoxyphenyl)-1H-pyrimidin-6-one
CID 82471766
4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;benzene
CID 157477717
5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole
CID 90705993
2-(3,4,5-trimethoxyphenyl)-5-(2,4,4-trimethylpentan-2-yl)-1H-imidazole
CID 90820484
4-(4-tert-butylpyrimidin-2-yl)-2-methoxyaniline
CID 82483089
2-methoxy-4-(1,3-oxazol-2-yl)aniline
CID 82468773
1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
CID 58408680
4-(4-amino-3-methoxyphenyl)-6-methyl-1H-pyrimidin-2-one
CID 82474736
2-methoxy-4-(5-methyl-1,3-oxazol-2-yl)aniline
CID 82469941
4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;5H-tetrazole
CID 175609219
2-amino-5-(4-amino-3-methoxyphenyl)phenol
CID 131862396

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline?
The IUPAC name of 4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline (CID 113452714) is 4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline.
What is the SMILES notation for 4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline?
The canonical SMILES for 4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline is COc1cc(-c2ncc(C(C)(C)C)[nH]2)ccc1N.
What is the InChIKey of 4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline?
The InChIKey is VIAKSYILGDWUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-14(2,3)12-8-16-13(17-12)9-5-6-10(15)11(7-9)18-4/h5-8H,15H2,1-4H3,(H,16,17).
What are the key properties of 4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline?
4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline has a molecular weight of 245.33 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-1H-imidazol-2-yl)-2-methoxyaniline is sourced from PubChem (CID 113452714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).