3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline

C16H17N3 — CID 81456663

IUPAC3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline
SMILESCc1c(N)cccc1-c1nc2cccc(C)c2n1C
InChIInChI=1S/C16H17N3/c1-10-6-4-9-14-15(10)19(3)16(18-14)12-7-5-8-13(17)11(12)2/h4-9H,17H2,1-3H3
InChIKeyCUEDARLJXQUAJB-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.44
Rot. Bonds1

About 3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline

3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline (PubChem CID 81456663) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline.

Molecular Properties

Compound Name3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline
PubChem CID81456663
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline
SMILESCc1c(N)cccc1-c1nc2cccc(C)c2n1C
InChIInChI=1S/C16H17N3/c1-10-6-4-9-14-15(10)19(3)16(18-14)12-7-5-8-13(17)11(12)2/h4-9H,17H2,1-3H3
InChIKeyCUEDARLJXQUAJB-UHFFFAOYSA-N
XLogP3.44
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline 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-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline?
The IUPAC name of 3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline (CID 81456663) is 3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline.
What is the SMILES notation for 3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline?
The canonical SMILES for 3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline is Cc1c(N)cccc1-c1nc2cccc(C)c2n1C.
What is the InChIKey of 3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline?
The InChIKey is CUEDARLJXQUAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-10-6-4-9-14-15(10)19(3)16(18-14)12-7-5-8-13(17)11(12)2/h4-9H,17H2,1-3H3.
What are the key properties of 3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline?
3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline has a molecular weight of 251.33 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,7-dimethylbenzimidazol-2-yl)-2-methylaniline is sourced from PubChem (CID 81456663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).