1-butyl-5-methyl-3a,4-dihydrobenzimidazole

C12H18N2 — CID 134239411

IUPAC1-butyl-5-methyl-3a,4-dihydrobenzimidazole
SMILESCCCCN1C=NC2CC(C)=CC=C21
InChIInChI=1S/C12H18N2/c1-3-4-7-14-9-13-11-8-10(2)5-6-12(11)14/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeySRUVLTPSEIBYHO-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.73
Rot. Bonds3

About 1-butyl-5-methyl-3a,4-dihydrobenzimidazole

1-butyl-5-methyl-3a,4-dihydrobenzimidazole (PubChem CID 134239411) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-butyl-5-methyl-3a,4-dihydrobenzimidazole.

Molecular Properties

Compound Name1-butyl-5-methyl-3a,4-dihydrobenzimidazole
PubChem CID134239411
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1-butyl-5-methyl-3a,4-dihydrobenzimidazole
SMILESCCCCN1C=NC2CC(C)=CC=C21
InChIInChI=1S/C12H18N2/c1-3-4-7-14-9-13-11-8-10(2)5-6-12(11)14/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeySRUVLTPSEIBYHO-UHFFFAOYSA-N
XLogP2.73
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methyl-3a,4-dihydrobenzimidazole?
The IUPAC name of 1-butyl-5-methyl-3a,4-dihydrobenzimidazole (CID 134239411) is 1-butyl-5-methyl-3a,4-dihydrobenzimidazole.
What is the SMILES notation for 1-butyl-5-methyl-3a,4-dihydrobenzimidazole?
The canonical SMILES for 1-butyl-5-methyl-3a,4-dihydrobenzimidazole is CCCCN1C=NC2CC(C)=CC=C21.
What is the InChIKey of 1-butyl-5-methyl-3a,4-dihydrobenzimidazole?
The InChIKey is SRUVLTPSEIBYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-3-4-7-14-9-13-11-8-10(2)5-6-12(11)14/h5-6,9,11H,3-4,7-8H2,1-2H3.
What are the key properties of 1-butyl-5-methyl-3a,4-dihydrobenzimidazole?
1-butyl-5-methyl-3a,4-dihydrobenzimidazole has a molecular weight of 190.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methyl-3a,4-dihydrobenzimidazole is sourced from PubChem (CID 134239411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).