1-tert-butyl-2-ethynylbenzimidazole

C13H14N2 — CID 165467683

IUPAC1-tert-butyl-2-ethynylbenzimidazole
SMILESC#Cc1nc2ccccc2n1C(C)(C)C
InChIInChI=1S/C13H14N2/c1-5-12-14-10-8-6-7-9-11(10)15(12)13(2,3)4/h1,6-9H,2-4H3
InChIKeyWTKPZRPGSQUUGU-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.77
Rot. Bonds

About 1-tert-butyl-2-ethynylbenzimidazole

1-tert-butyl-2-ethynylbenzimidazole (PubChem CID 165467683) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-tert-butyl-2-ethynylbenzimidazole.

Molecular Properties

Compound Name1-tert-butyl-2-ethynylbenzimidazole
PubChem CID165467683
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name1-tert-butyl-2-ethynylbenzimidazole
SMILESC#Cc1nc2ccccc2n1C(C)(C)C
InChIInChI=1S/C13H14N2/c1-5-12-14-10-8-6-7-9-11(10)15(12)13(2,3)4/h1,6-9H,2-4H3
InChIKeyWTKPZRPGSQUUGU-UHFFFAOYSA-N
XLogP2.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-(2-fluoropropan-2-yl)benzimidazole
CID 20728113
3-(1-tert-butylbenzimidazol-2-yl)thiophen-2-amine
CID 43325843
2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline
CID 63723778
2-(1-tert-butylbenzimidazol-2-yl)-4-methylaniline
CID 43142698
5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline
CID 60915849
3-(1-tert-butylbenzimidazol-2-yl)-N-methylpropan-1-amine
CID 43152020
3-(1-tert-butylbenzimidazol-2-yl)propanoic acid
CID 43142589
4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline
CID 43142702
(1-tert-butylbenzimidazol-2-yl)-cyclopropylmethanamine
CID 62696105
1-tert-butyl-2-pyrrolidin-3-ylbenzimidazole
CID 63030439
3-amino-1-(1-tert-butylbenzimidazol-2-yl)propan-1-ol
CID 107835391
2-(1-tert-butylbenzimidazol-2-yl)-2-methoxyethanamine
CID 114144442

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-ethynylbenzimidazole?
The IUPAC name of 1-tert-butyl-2-ethynylbenzimidazole (CID 165467683) is 1-tert-butyl-2-ethynylbenzimidazole.
What is the SMILES notation for 1-tert-butyl-2-ethynylbenzimidazole?
The canonical SMILES for 1-tert-butyl-2-ethynylbenzimidazole is C#Cc1nc2ccccc2n1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-ethynylbenzimidazole?
The InChIKey is WTKPZRPGSQUUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-5-12-14-10-8-6-7-9-11(10)15(12)13(2,3)4/h1,6-9H,2-4H3.
What are the key properties of 1-tert-butyl-2-ethynylbenzimidazole?
1-tert-butyl-2-ethynylbenzimidazole has a molecular weight of 198.27 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-ethynylbenzimidazole is sourced from PubChem (CID 165467683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).