3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline

C16H16ClN3 — CID 63020864

IUPAC3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline
SMILESCc1cc(N)cc(-c2nc3cccc(Cl)c3n2C)c1C
InChIInChI=1S/C16H16ClN3/c1-9-7-11(18)8-12(10(9)2)16-19-14-6-4-5-13(17)15(14)20(16)3/h4-8H,18H2,1-3H3
InChIKeyQLPJPDZZOUQHNB-UHFFFAOYSA-N
MW285.78 g/mol
LogP4.09
Rot. Bonds1

About 3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline

3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline (PubChem CID 63020864) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline.

Molecular Properties

Compound Name3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline
PubChem CID63020864
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline
SMILESCc1cc(N)cc(-c2nc3cccc(Cl)c3n2C)c1C
InChIInChI=1S/C16H16ClN3/c1-9-7-11(18)8-12(10(9)2)16-19-14-6-4-5-13(17)15(14)20(16)3/h4-8H,18H2,1-3H3
InChIKeyQLPJPDZZOUQHNB-UHFFFAOYSA-N
XLogP4.09
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 54.09
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-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline?
The IUPAC name of 3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline (CID 63020864) is 3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline.
What is the SMILES notation for 3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline?
The canonical SMILES for 3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline is Cc1cc(N)cc(-c2nc3cccc(Cl)c3n2C)c1C.
What is the InChIKey of 3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline?
The InChIKey is QLPJPDZZOUQHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-9-7-11(18)8-12(10(9)2)16-19-14-6-4-5-13(17)15(14)20(16)3/h4-8H,18H2,1-3H3.
What are the key properties of 3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline?
3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline has a molecular weight of 285.78 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1-methylbenzimidazol-2-yl)-4,5-dimethylaniline is sourced from PubChem (CID 63020864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).