5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole

C11H18N2 — CID 91357078

IUPAC5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole
SMILESCC1C=CC2C(C1)N=CN2C(C)C
InChIInChI=1S/C11H18N2/c1-8(2)13-7-12-10-6-9(3)4-5-11(10)13/h4-5,7-11H,6H2,1-3H3
InChIKeyRURPHADZZNWBLO-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.07
Rot. Bonds1

About 5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole

5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole (PubChem CID 91357078) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole.

Molecular Properties

Compound Name5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole
PubChem CID91357078
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole
SMILESCC1C=CC2C(C1)N=CN2C(C)C
InChIInChI=1S/C11H18N2/c1-8(2)13-7-12-10-6-9(3)4-5-11(10)13/h4-5,7-11H,6H2,1-3H3
InChIKeyRURPHADZZNWBLO-UHFFFAOYSA-N
XLogP2.07
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole?
The IUPAC name of 5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole (CID 91357078) is 5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole.
What is the SMILES notation for 5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole?
The canonical SMILES for 5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole is CC1C=CC2C(C1)N=CN2C(C)C.
What is the InChIKey of 5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole?
The InChIKey is RURPHADZZNWBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-8(2)13-7-12-10-6-9(3)4-5-11(10)13/h4-5,7-11H,6H2,1-3H3.
What are the key properties of 5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole?
5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole has a molecular weight of 178.28 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-propan-2-yl-3a,4,5,7a-tetrahydrobenzimidazole is sourced from PubChem (CID 91357078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).