1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine

C9H17N3 — CID 54532530

IUPAC1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine
SMILES[H]N=C1N(C)C2CCCCC2N1C
InChIInChI=1S/C9H17N3/c1-11-7-5-3-4-6-8(7)12(2)9(11)10/h7-8,10H,3-6H2,1-2H3
InChIKeyOWJBBHDEWLIJJV-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.11
Rot. Bonds

About 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine

1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine (PubChem CID 54532530) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine.

Molecular Properties

Compound Name1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine
PubChem CID54532530
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine
SMILES[H]N=C1N(C)C2CCCCC2N1C
InChIInChI=1S/C9H17N3/c1-11-7-5-3-4-6-8(7)12(2)9(11)10/h7-8,10H,3-6H2,1-2H3
InChIKeyOWJBBHDEWLIJJV-UHFFFAOYSA-N
XLogP1.11
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine?
The IUPAC name of 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine (CID 54532530) is 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine.
What is the SMILES notation for 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine?
The canonical SMILES for 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine is [H]N=C1N(C)C2CCCCC2N1C.
What is the InChIKey of 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine?
The InChIKey is OWJBBHDEWLIJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-11-7-5-3-4-6-8(7)12(2)9(11)10/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine?
1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine has a molecular weight of 167.26 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-imine is sourced from PubChem (CID 54532530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).