4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile

C17H16N4 — CID 82359067

IUPAC4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile
SMILESCc1cc2nc(N)n(Cc3ccc(C#N)cc3)c2cc1C
InChIInChI=1S/C17H16N4/c1-11-7-15-16(8-12(11)2)21(17(19)20-15)10-14-5-3-13(9-18)4-6-14/h3-8H,10H2,1-2H3,(H2,19,20)
InChIKeyXCFWKVILNLAXHU-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.16
Rot. Bonds2

About 4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile

4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile (PubChem CID 82359067) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile
PubChem CID82359067
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile
SMILESCc1cc2nc(N)n(Cc3ccc(C#N)cc3)c2cc1C
InChIInChI=1S/C17H16N4/c1-11-7-15-16(8-12(11)2)21(17(19)20-15)10-14-5-3-13(9-18)4-6-14/h3-8H,10H2,1-2H3,(H2,19,20)
InChIKeyXCFWKVILNLAXHU-UHFFFAOYSA-N
XLogP3.16
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-amino-7-methylbenzimidazol-1-yl)methyl]benzonitrile
CID 115552449
1-[(3,5-dibromophenyl)methyl]-5,6-dimethylbenzimidazol-2-amine
CID 21484267
2-amino-3-[(3,4-difluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104714940
4-[(2-amino-7-chlorobenzimidazol-1-yl)methyl]benzonitrile
CID 62267212
2-amino-3-[(3-methyl-2-pyridinyl)methyl]benzimidazole-5-carbonitrile
CID 104715041
4-[(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158131
4-[(5,6-dichloro-2-ethylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158119
5,6-dimethyl-1-propylbenzimidazol-2-amine
CID 82359039
5,6-dimethyl-2-(4-methylphenyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 25128386
2-amino-3-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole-5-carbonitrile
CID 106035643
3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile
CID 39157845
4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile
CID 82149265

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile (CID 82359067) is 4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile is Cc1cc2nc(N)n(Cc3ccc(C#N)cc3)c2cc1C.
What is the InChIKey of 4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile?
The InChIKey is XCFWKVILNLAXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-11-7-15-16(8-12(11)2)21(17(19)20-15)10-14-5-3-13(9-18)4-6-14/h3-8H,10H2,1-2H3,(H2,19,20).
What are the key properties of 4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile?
4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 82359067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).