3-(1-propan-2-ylbenzimidazol-2-yl)aniline

C16H17N3 — CID 4605444

IUPAC3-(1-propan-2-ylbenzimidazol-2-yl)aniline
SMILESCC(C)n1c(-c2cccc(N)c2)nc2ccccc21
InChIInChI=1S/C16H17N3/c1-11(2)19-15-9-4-3-8-14(15)18-16(19)12-6-5-7-13(17)10-12/h3-11H,17H2,1-2H3
InChIKeyZJBOVYDUCISYIK-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.87
Rot. Bonds2

About 3-(1-propan-2-ylbenzimidazol-2-yl)aniline

3-(1-propan-2-ylbenzimidazol-2-yl)aniline (PubChem CID 4605444) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(1-propan-2-ylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-(1-propan-2-ylbenzimidazol-2-yl)aniline
PubChem CID4605444
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3-(1-propan-2-ylbenzimidazol-2-yl)aniline
SMILESCC(C)n1c(-c2cccc(N)c2)nc2ccccc21
InChIInChI=1S/C16H17N3/c1-11(2)19-15-9-4-3-8-14(15)18-16(19)12-6-5-7-13(17)10-12/h3-11H,17H2,1-2H3
InChIKeyZJBOVYDUCISYIK-UHFFFAOYSA-N
XLogP3.87
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-propan-2-ylbenzimidazol-2-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-(1-propan-2-ylbenzimidazol-2-yl)aniline?
The IUPAC name of 3-(1-propan-2-ylbenzimidazol-2-yl)aniline (CID 4605444) is 3-(1-propan-2-ylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 3-(1-propan-2-ylbenzimidazol-2-yl)aniline?
The canonical SMILES for 3-(1-propan-2-ylbenzimidazol-2-yl)aniline is CC(C)n1c(-c2cccc(N)c2)nc2ccccc21.
What is the InChIKey of 3-(1-propan-2-ylbenzimidazol-2-yl)aniline?
The InChIKey is ZJBOVYDUCISYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-11(2)19-15-9-4-3-8-14(15)18-16(19)12-6-5-7-13(17)10-12/h3-11H,17H2,1-2H3.
What are the key properties of 3-(1-propan-2-ylbenzimidazol-2-yl)aniline?
3-(1-propan-2-ylbenzimidazol-2-yl)aniline has a molecular weight of 251.33 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 4605444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).