4-(2-imidazol-1-ylethyl)aniline

C11H13N3 — CID 3523674

IUPAC4-(2-imidazol-1-ylethyl)aniline
SMILESNc1ccc(CCn2ccnc2)cc1
InChIInChI=1S/C11H13N3/c12-11-3-1-10(2-4-11)5-7-14-8-6-13-9-14/h1-4,6,8-9H,5,7,12H2
InChIKeyYUZWMTAPQJUKRY-UHFFFAOYSA-N
MW187.25 g/mol
LogP1.71
Rot. Bonds3

About 4-(2-imidazol-1-ylethyl)aniline

4-(2-imidazol-1-ylethyl)aniline (PubChem CID 3523674) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethyl)aniline.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethyl)aniline
PubChem CID3523674
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name4-(2-imidazol-1-ylethyl)aniline
SMILESNc1ccc(CCn2ccnc2)cc1
InChIInChI=1S/C11H13N3/c12-11-3-1-10(2-4-11)5-7-14-8-6-13-9-14/h1-4,6,8-9H,5,7,12H2
InChIKeyYUZWMTAPQJUKRY-UHFFFAOYSA-N
XLogP1.71
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethyl)aniline?
The IUPAC name of 4-(2-imidazol-1-ylethyl)aniline (CID 3523674) is 4-(2-imidazol-1-ylethyl)aniline.
What is the SMILES notation for 4-(2-imidazol-1-ylethyl)aniline?
The canonical SMILES for 4-(2-imidazol-1-ylethyl)aniline is Nc1ccc(CCn2ccnc2)cc1.
What is the InChIKey of 4-(2-imidazol-1-ylethyl)aniline?
The InChIKey is YUZWMTAPQJUKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c12-11-3-1-10(2-4-11)5-7-14-8-6-13-9-14/h1-4,6,8-9H,5,7,12H2.
What are the key properties of 4-(2-imidazol-1-ylethyl)aniline?
4-(2-imidazol-1-ylethyl)aniline has a molecular weight of 187.25 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylethyl)aniline is sourced from PubChem (CID 3523674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).