4-(imidazol-1-ylmethyl)aniline

C10H11N3 — CID 1265319

IUPAC4-(imidazol-1-ylmethyl)aniline
SMILESNc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C10H11N3/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7,11H2
InChIKeyDGHAOTHIDTUSJY-UHFFFAOYSA-N
MW173.22 g/mol
LogP1.51
Rot. Bonds2

About 4-(imidazol-1-ylmethyl)aniline

4-(imidazol-1-ylmethyl)aniline (PubChem CID 1265319) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)aniline
PubChem CID1265319
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC Name4-(imidazol-1-ylmethyl)aniline
SMILESNc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C10H11N3/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7,11H2
InChIKeyDGHAOTHIDTUSJY-UHFFFAOYSA-N
XLogP1.51
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.51
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-(imidazol-1-ylmethyl)aniline?
The IUPAC name of 4-(imidazol-1-ylmethyl)aniline (CID 1265319) is 4-(imidazol-1-ylmethyl)aniline.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)aniline?
The canonical SMILES for 4-(imidazol-1-ylmethyl)aniline is Nc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)aniline?
The InChIKey is DGHAOTHIDTUSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7,11H2.
What are the key properties of 4-(imidazol-1-ylmethyl)aniline?
4-(imidazol-1-ylmethyl)aniline has a molecular weight of 173.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)aniline is sourced from PubChem (CID 1265319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).