3-(2-butyl-1H-imidazol-5-yl)aniline

C13H17N3 — CID 173009112

IUPAC3-(2-butyl-1H-imidazol-5-yl)aniline
SMILESCCCCc1ncc(-c2cccc(N)c2)[nH]1
InChIInChI=1S/C13H17N3/c1-2-3-7-13-15-9-12(16-13)10-5-4-6-11(14)8-10/h4-6,8-9H,2-3,7,14H2,1H3,(H,15,16)
InChIKeyAOEXUNRAFKGZEP-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.00
Rot. Bonds4

About 3-(2-butyl-1H-imidazol-5-yl)aniline

3-(2-butyl-1H-imidazol-5-yl)aniline (PubChem CID 173009112) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-(2-butyl-1H-imidazol-5-yl)aniline.

Molecular Properties

Compound Name3-(2-butyl-1H-imidazol-5-yl)aniline
PubChem CID173009112
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-(2-butyl-1H-imidazol-5-yl)aniline
SMILESCCCCc1ncc(-c2cccc(N)c2)[nH]1
InChIInChI=1S/C13H17N3/c1-2-3-7-13-15-9-12(16-13)10-5-4-6-11(14)8-10/h4-6,8-9H,2-3,7,14H2,1H3,(H,15,16)
InChIKeyAOEXUNRAFKGZEP-UHFFFAOYSA-N
XLogP3.00
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.00
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 3-(2-butyl-1H-imidazol-5-yl)aniline?
The IUPAC name of 3-(2-butyl-1H-imidazol-5-yl)aniline (CID 173009112) is 3-(2-butyl-1H-imidazol-5-yl)aniline.
What is the SMILES notation for 3-(2-butyl-1H-imidazol-5-yl)aniline?
The canonical SMILES for 3-(2-butyl-1H-imidazol-5-yl)aniline is CCCCc1ncc(-c2cccc(N)c2)[nH]1.
What is the InChIKey of 3-(2-butyl-1H-imidazol-5-yl)aniline?
The InChIKey is AOEXUNRAFKGZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-2-3-7-13-15-9-12(16-13)10-5-4-6-11(14)8-10/h4-6,8-9H,2-3,7,14H2,1H3,(H,15,16).
What are the key properties of 3-(2-butyl-1H-imidazol-5-yl)aniline?
3-(2-butyl-1H-imidazol-5-yl)aniline has a molecular weight of 215.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-1H-imidazol-5-yl)aniline is sourced from PubChem (CID 173009112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).