1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole

C14H22N2 — CID 71289167

IUPAC1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole
SMILESCC1=CC=CC2C1N=CN2CCC(C)(C)C
InChIInChI=1S/C14H22N2/c1-11-6-5-7-12-13(11)15-10-16(12)9-8-14(2,3)4/h5-7,10,12-13H,8-9H2,1-4H3
InChIKeyQPAAJJAEQMHTJG-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.02
Rot. Bonds2

About 1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole

1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole (PubChem CID 71289167) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole
PubChem CID71289167
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole
SMILESCC1=CC=CC2C1N=CN2CCC(C)(C)C
InChIInChI=1S/C14H22N2/c1-11-6-5-7-12-13(11)15-10-16(12)9-8-14(2,3)4/h5-7,10,12-13H,8-9H2,1-4H3
InChIKeyQPAAJJAEQMHTJG-UHFFFAOYSA-N
XLogP3.02
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole?
The IUPAC name of 1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole (CID 71289167) is 1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole?
The canonical SMILES for 1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole is CC1=CC=CC2C1N=CN2CCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole?
The InChIKey is QPAAJJAEQMHTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-11-6-5-7-12-13(11)15-10-16(12)9-8-14(2,3)4/h5-7,10,12-13H,8-9H2,1-4H3.
What are the key properties of 1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole?
1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole has a molecular weight of 218.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole is sourced from PubChem (CID 71289167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).