3-(1-butylimidazol-2-yl)aniline

C13H17N3 — CID 60813678

IUPAC3-(1-butylimidazol-2-yl)aniline
SMILESCCCCn1ccnc1-c1cccc(N)c1
InChIInChI=1S/C13H17N3/c1-2-3-8-16-9-7-15-13(16)11-5-4-6-12(14)10-11/h4-7,9-10H,2-3,8,14H2,1H3
InChIKeyLRHJJGOYWNDWNP-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.93
Rot. Bonds4

About 3-(1-butylimidazol-2-yl)aniline

3-(1-butylimidazol-2-yl)aniline (PubChem CID 60813678) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-(1-butylimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-(1-butylimidazol-2-yl)aniline
PubChem CID60813678
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-(1-butylimidazol-2-yl)aniline
SMILESCCCCn1ccnc1-c1cccc(N)c1
InChIInChI=1S/C13H17N3/c1-2-3-8-16-9-7-15-13(16)11-5-4-6-12(14)10-11/h4-7,9-10H,2-3,8,14H2,1H3
InChIKeyLRHJJGOYWNDWNP-UHFFFAOYSA-N
XLogP2.93
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
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 3-(1-butylimidazol-2-yl)aniline?
The IUPAC name of 3-(1-butylimidazol-2-yl)aniline (CID 60813678) is 3-(1-butylimidazol-2-yl)aniline.
What is the SMILES notation for 3-(1-butylimidazol-2-yl)aniline?
The canonical SMILES for 3-(1-butylimidazol-2-yl)aniline is CCCCn1ccnc1-c1cccc(N)c1.
What is the InChIKey of 3-(1-butylimidazol-2-yl)aniline?
The InChIKey is LRHJJGOYWNDWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-2-3-8-16-9-7-15-13(16)11-5-4-6-12(14)10-11/h4-7,9-10H,2-3,8,14H2,1H3.
What are the key properties of 3-(1-butylimidazol-2-yl)aniline?
3-(1-butylimidazol-2-yl)aniline has a molecular weight of 215.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butylimidazol-2-yl)aniline is sourced from PubChem (CID 60813678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).