5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline

C13H16ClN3 — CID 115046610

IUPAC5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline
SMILESCC(C)(C)c1ncc(-c2ccc(Cl)c(N)c2)[nH]1
InChIInChI=1S/C13H16ClN3/c1-13(2,3)12-16-7-11(17-12)8-4-5-9(14)10(15)6-8/h4-7H,15H2,1-3H3,(H,16,17)
InChIKeyHJTNXKCKDZZWPL-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.61
Rot. Bonds1

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

5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline (PubChem CID 115046610) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline.

Molecular Properties

Compound Name5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline
PubChem CID115046610
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline
SMILESCC(C)(C)c1ncc(-c2ccc(Cl)c(N)c2)[nH]1
InChIInChI=1S/C13H16ClN3/c1-13(2,3)12-16-7-11(17-12)8-4-5-9(14)10(15)6-8/h4-7H,15H2,1-3H3,(H,16,17)
InChIKeyHJTNXKCKDZZWPL-UHFFFAOYSA-N
XLogP3.61
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline?
The IUPAC name of 5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline (CID 115046610) is 5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline.
What is the SMILES notation for 5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline?
The canonical SMILES for 5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline is CC(C)(C)c1ncc(-c2ccc(Cl)c(N)c2)[nH]1.
What is the InChIKey of 5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline?
The InChIKey is HJTNXKCKDZZWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-13(2,3)12-16-7-11(17-12)8-4-5-9(14)10(15)6-8/h4-7H,15H2,1-3H3,(H,16,17).
What are the key properties of 5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline?
5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline has a molecular weight of 249.75 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline is sourced from PubChem (CID 115046610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).