2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile

C13H15N3 — CID 116927691

IUPAC2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile
SMILESCn1cnc2cc(CC(C)(C)C#N)ccc21
InChIInChI=1S/C13H15N3/c1-13(2,8-14)7-10-4-5-12-11(6-10)15-9-16(12)3/h4-6,9H,7H2,1-3H3
InChIKeyRYICGQSXAROUBZ-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.67
Rot. Bonds2

About 2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile

2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile (PubChem CID 116927691) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile
PubChem CID116927691
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile
SMILESCn1cnc2cc(CC(C)(C)C#N)ccc21
InChIInChI=1S/C13H15N3/c1-13(2,8-14)7-10-4-5-12-11(6-10)15-9-16(12)3/h4-6,9H,7H2,1-3H3
InChIKeyRYICGQSXAROUBZ-UHFFFAOYSA-N
XLogP2.67
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(1-methylbenzimidazol-5-yl)methylamino]propanenitrile
CID 115234056
2-methyl-2-[2-(1-methylbenzimidazol-5-yl)ethylamino]propanenitrile
CID 115129612
3,3-dimethyl-4-(1-methylbenzimidazol-5-yl)butan-1-amine
CID 116925164
(1-methylbenzimidazol-5-yl)methanethiol
CID 83529810
2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid
CID 116838287
methane;(1-methylbenzimidazol-5-yl)methanamine
CID 159204423
5-(2-chloroethyl)-1-methylbenzimidazole
CID 82255547
2-(1-methylbenzimidazol-5-yl)ethanamine
CID 82255151
2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]acetonitrile
CID 115131551
1-cyano-N-[(1-methylbenzimidazol-5-yl)methyl]formamide
CID 115172225
3-amino-2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile
CID 116940438
(2R)-1-(1-methylbenzimidazol-5-yl)propan-2-amine
CID 95404460

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile?
The IUPAC name of 2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile (CID 116927691) is 2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile is Cn1cnc2cc(CC(C)(C)C#N)ccc21.
What is the InChIKey of 2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile?
The InChIKey is RYICGQSXAROUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-13(2,8-14)7-10-4-5-12-11(6-10)15-9-16(12)3/h4-6,9H,7H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile?
2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile has a molecular weight of 213.28 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile is sourced from PubChem (CID 116927691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).