4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline

C14H13N3S — CID 6539902

IUPAC4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline
SMILESNc1ccc(Cn2cnc(-c3ccsc3)c2)cc1
InChIInChI=1S/C14H13N3S/c15-13-3-1-11(2-4-13)7-17-8-14(16-10-17)12-5-6-18-9-12/h1-6,8-10H,7,15H2
InChIKeyLHODHAYQPAPVED-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.24
Rot. Bonds3

About 4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline

4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline (PubChem CID 6539902) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline
PubChem CID6539902
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline
SMILESNc1ccc(Cn2cnc(-c3ccsc3)c2)cc1
InChIInChI=1S/C14H13N3S/c15-13-3-1-11(2-4-13)7-17-8-14(16-10-17)12-5-6-18-9-12/h1-6,8-10H,7,15H2
InChIKeyLHODHAYQPAPVED-UHFFFAOYSA-N
XLogP3.24
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline?
The IUPAC name of 4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline (CID 6539902) is 4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline.
What is the SMILES notation for 4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline?
The canonical SMILES for 4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline is Nc1ccc(Cn2cnc(-c3ccsc3)c2)cc1.
What is the InChIKey of 4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline?
The InChIKey is LHODHAYQPAPVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c15-13-3-1-11(2-4-13)7-17-8-14(16-10-17)12-5-6-18-9-12/h1-6,8-10H,7,15H2.
What are the key properties of 4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline?
4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline has a molecular weight of 255.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-thiophen-3-ylimidazol-1-yl)methyl]aniline is sourced from PubChem (CID 6539902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).