3-(imidazol-1-ylmethyl)aniline

C10H11N3 — CID 6481821

IUPAC3-(imidazol-1-ylmethyl)aniline
SMILESNc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C10H11N3/c11-10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7,11H2
InChIKeyHOZXQBSHRUITCX-UHFFFAOYSA-N
MW173.22 g/mol
LogP1.51
Rot. Bonds2

About 3-(imidazol-1-ylmethyl)aniline

3-(imidazol-1-ylmethyl)aniline (PubChem CID 6481821) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)aniline
PubChem CID6481821
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC Name3-(imidazol-1-ylmethyl)aniline
SMILESNc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C10H11N3/c11-10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7,11H2
InChIKeyHOZXQBSHRUITCX-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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)aniline?
The IUPAC name of 3-(imidazol-1-ylmethyl)aniline (CID 6481821) is 3-(imidazol-1-ylmethyl)aniline.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)aniline?
The canonical SMILES for 3-(imidazol-1-ylmethyl)aniline is Nc1cccc(Cn2ccnc2)c1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)aniline?
The InChIKey is HOZXQBSHRUITCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3/c11-10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7,11H2.
What are the key properties of 3-(imidazol-1-ylmethyl)aniline?
3-(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 3-(imidazol-1-ylmethyl)aniline is sourced from PubChem (CID 6481821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).