3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile

C19H19N3 — CID 82145204

IUPAC3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
SMILESCc1ccc(-c2nc3cc(C)c(C)cc3n2CCC#N)cc1
InChIInChI=1S/C19H19N3/c1-13-5-7-16(8-6-13)19-21-17-11-14(2)15(3)12-18(17)22(19)10-4-9-20/h5-8,11-12H,4,10H2,1-3H3
InChIKeyUSHTWRKKQLTXSS-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.54
Rot. Bonds3

About 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile

3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile (PubChem CID 82145204) has the molecular formula C19H19N3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
PubChem CID82145204
Molecular FormulaC19H19N3
Molecular Weight289.38 g/mol
Exact Mass289.16
IUPAC Name3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
SMILESCc1ccc(-c2nc3cc(C)c(C)cc3n2CCC#N)cc1
InChIInChI=1S/C19H19N3/c1-13-5-7-16(8-6-13)19-21-17-11-14(2)15(3)12-18(17)22(19)10-4-9-20/h5-8,11-12H,4,10H2,1-3H3
InChIKeyUSHTWRKKQLTXSS-UHFFFAOYSA-N
XLogP4.54
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-((4-fluorophenyl)methyl)-1H-benzimidazole
CID 3019305
1-Benzyl-1H-benzimidazole
CID 563347
13-Amino-11-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
CID 699043
5,6-dimethyl-1-((4-methylphenyl)methyl)-1H-1,3-benzodiazole
CID 962387
2-(4'-Amidinobiphenyl-4-YL)-1H-benzimidazole-5-amidine
CID 5327049
4-((1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl)-Amino)-Benzamidine
CID 445756
CID 321677
CID 321677
Stk857277
CID 950737
1-Benzyl-2-phenylbenzimidazole
CID 1221687
1-Benzyl-2-methylbenzimidazole
CID 759305
3-(1-benzyl-1H-benzimidazol-2-yl)propan-1-ol
CID 2872475
2-Cyclohexyl-1-methylbenzimidazole
CID 2991075

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile?
The IUPAC name of 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile (CID 82145204) is 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile is Cc1ccc(-c2nc3cc(C)c(C)cc3n2CCC#N)cc1.
What is the InChIKey of 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile?
The InChIKey is USHTWRKKQLTXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3/c1-13-5-7-16(8-6-13)19-21-17-11-14(2)15(3)12-18(17)22(19)10-4-9-20/h5-8,11-12H,4,10H2,1-3H3.
What are the key properties of 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile?
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile has a molecular weight of 289.38 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile is sourced from PubChem (CID 82145204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).