2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile

C16H21N3 — CID 65040751

IUPAC2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile
SMILESCCC(C)c1nc2cc(C#N)ccc2n1C(C)(C)C
InChIInChI=1S/C16H21N3/c1-6-11(2)15-18-13-9-12(10-17)7-8-14(13)19(15)16(3,4)5/h7-9,11H,6H2,1-5H3
InChIKeyJNVDHUVXFBMAIV-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.18
Rot. Bonds2

About 2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile

2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile (PubChem CID 65040751) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile
PubChem CID65040751
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile
SMILESCCC(C)c1nc2cc(C#N)ccc2n1C(C)(C)C
InChIInChI=1S/C16H21N3/c1-6-11(2)15-18-13-9-12(10-17)7-8-14(13)19(15)16(3,4)5/h7-9,11H,6H2,1-5H3
InChIKeyJNVDHUVXFBMAIV-UHFFFAOYSA-N
XLogP4.18
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile
CID 65040421
1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile
CID 65040182
1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile
CID 65040562
1-tert-butyl-2-[2-(dimethylamino)ethyl]benzimidazole-5-carbonitrile
CID 65040704
1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040248
(1-tert-butyl-2-pentan-2-ylbenzimidazol-5-yl)methanamine
CID 65037779
2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile
CID 66263869
2-tert-butyl-1-methylbenzimidazole-5-carbonitrile
CID 65034926
1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile
CID 65039997
1-ethyl-2-(2,3,3-trimethylbutyl)benzimidazole-5-carbonitrile
CID 65040344
2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile
CID 106330378
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile
CID 103311163

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile (CID 65040751) is 2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile is CCC(C)c1nc2cc(C#N)ccc2n1C(C)(C)C.
What is the InChIKey of 2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile?
The InChIKey is JNVDHUVXFBMAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-6-11(2)15-18-13-9-12(10-17)7-8-14(13)19(15)16(3,4)5/h7-9,11H,6H2,1-5H3.
What are the key properties of 2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile?
2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile has a molecular weight of 255.36 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 65040751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).