4-(1,3-dimethylimidazol-1-ium-2-yl)aniline

C11H14N3+ — CID 175314337

IUPAC4-(1,3-dimethylimidazol-1-ium-2-yl)aniline
SMILESCn1cc[n+](C)c1-c1ccc(N)cc1
InChIInChI=1S/C11H13N3/c1-13-7-8-14(2)11(13)9-3-5-10(12)6-4-9/h3-8,12H,1-2H3/p+1
InChIKeyITYBPRLFFWGUQJ-UHFFFAOYSA-O
MW188.25 g/mol
LogP1.10
Rot. Bonds1

About 4-(1,3-dimethylimidazol-1-ium-2-yl)aniline

4-(1,3-dimethylimidazol-1-ium-2-yl)aniline (PubChem CID 175314337) has the molecular formula C11H14N3+ and a molecular weight of 188.25 g/mol. Its IUPAC name is 4-(1,3-dimethylimidazol-1-ium-2-yl)aniline.

Molecular Properties

Compound Name4-(1,3-dimethylimidazol-1-ium-2-yl)aniline
PubChem CID175314337
Molecular FormulaC11H14N3+
Molecular Weight188.25 g/mol
Exact Mass188.12
IUPAC Name4-(1,3-dimethylimidazol-1-ium-2-yl)aniline
SMILESCn1cc[n+](C)c1-c1ccc(N)cc1
InChIInChI=1S/C11H13N3/c1-13-7-8-14(2)11(13)9-3-5-10(12)6-4-9/h3-8,12H,1-2H3/p+1
InChIKeyITYBPRLFFWGUQJ-UHFFFAOYSA-O
XLogP1.10
TPSA34.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylimidazol-1-ium-2-yl)aniline?
The IUPAC name of 4-(1,3-dimethylimidazol-1-ium-2-yl)aniline (CID 175314337) is 4-(1,3-dimethylimidazol-1-ium-2-yl)aniline.
What is the SMILES notation for 4-(1,3-dimethylimidazol-1-ium-2-yl)aniline?
The canonical SMILES for 4-(1,3-dimethylimidazol-1-ium-2-yl)aniline is Cn1cc[n+](C)c1-c1ccc(N)cc1.
What is the InChIKey of 4-(1,3-dimethylimidazol-1-ium-2-yl)aniline?
The InChIKey is ITYBPRLFFWGUQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N3/c1-13-7-8-14(2)11(13)9-3-5-10(12)6-4-9/h3-8,12H,1-2H3/p+1.
What are the key properties of 4-(1,3-dimethylimidazol-1-ium-2-yl)aniline?
4-(1,3-dimethylimidazol-1-ium-2-yl)aniline has a molecular weight of 188.25 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylimidazol-1-ium-2-yl)aniline is sourced from PubChem (CID 175314337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).