1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole

C9H18N2 — CID 20749021

IUPAC1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
SMILESCN1CN(C)C2CCCCC21
InChIInChI=1S/C9H18N2/c1-10-7-11(2)9-6-4-3-5-8(9)10/h8-9H,3-7H2,1-2H3
InChIKeySCCRHBSDEKGLDA-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.13
Rot. Bonds

About 1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole

1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole (PubChem CID 20749021) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole.

Molecular Properties

Compound Name1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
PubChem CID20749021
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
SMILESCN1CN(C)C2CCCCC21
InChIInChI=1S/C9H18N2/c1-10-7-11(2)9-6-4-3-5-8(9)10/h8-9H,3-7H2,1-2H3
InChIKeySCCRHBSDEKGLDA-UHFFFAOYSA-N
XLogP1.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The IUPAC name of 1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole (CID 20749021) is 1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole.
What is the SMILES notation for 1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The canonical SMILES for 1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole is CN1CN(C)C2CCCCC21.
What is the InChIKey of 1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The InChIKey is SCCRHBSDEKGLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-10-7-11(2)9-6-4-3-5-8(9)10/h8-9H,3-7H2,1-2H3.
What are the key properties of 1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole has a molecular weight of 154.26 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole is sourced from PubChem (CID 20749021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).