3-tert-butyl-5-(4-methylimidazol-1-yl)aniline

C14H19N3 — CID 71743860

IUPAC3-tert-butyl-5-(4-methylimidazol-1-yl)aniline
SMILESCc1cn(-c2cc(N)cc(C(C)(C)C)c2)cn1
InChIInChI=1S/C14H19N3/c1-10-8-17(9-16-10)13-6-11(14(2,3)4)5-12(15)7-13/h5-9H,15H2,1-4H3
InChIKeyBSIMTXPLDUDBPW-UHFFFAOYSA-N
MW229.33 g/mol
LogP3.06
Rot. Bonds1

About 3-tert-butyl-5-(4-methylimidazol-1-yl)aniline

3-tert-butyl-5-(4-methylimidazol-1-yl)aniline (PubChem CID 71743860) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-methylimidazol-1-yl)aniline.

Molecular Properties

Compound Name3-tert-butyl-5-(4-methylimidazol-1-yl)aniline
PubChem CID71743860
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-tert-butyl-5-(4-methylimidazol-1-yl)aniline
SMILESCc1cn(-c2cc(N)cc(C(C)(C)C)c2)cn1
InChIInChI=1S/C14H19N3/c1-10-8-17(9-16-10)13-6-11(14(2,3)4)5-12(15)7-13/h5-9H,15H2,1-4H3
InChIKeyBSIMTXPLDUDBPW-UHFFFAOYSA-N
XLogP3.06
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-5-(4-methylimidazol-1-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-methylimidazol-1-yl)aniline?
The IUPAC name of 3-tert-butyl-5-(4-methylimidazol-1-yl)aniline (CID 71743860) is 3-tert-butyl-5-(4-methylimidazol-1-yl)aniline.
What is the SMILES notation for 3-tert-butyl-5-(4-methylimidazol-1-yl)aniline?
The canonical SMILES for 3-tert-butyl-5-(4-methylimidazol-1-yl)aniline is Cc1cn(-c2cc(N)cc(C(C)(C)C)c2)cn1.
What is the InChIKey of 3-tert-butyl-5-(4-methylimidazol-1-yl)aniline?
The InChIKey is BSIMTXPLDUDBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-10-8-17(9-16-10)13-6-11(14(2,3)4)5-12(15)7-13/h5-9H,15H2,1-4H3.
What are the key properties of 3-tert-butyl-5-(4-methylimidazol-1-yl)aniline?
3-tert-butyl-5-(4-methylimidazol-1-yl)aniline has a molecular weight of 229.33 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(4-methylimidazol-1-yl)aniline is sourced from PubChem (CID 71743860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).