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

C14H20N2 — CID 20749032

IUPAC1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
SMILESCN1CN(c2ccccc2)C2CCCCC21
InChIInChI=1S/C14H20N2/c1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15/h2-4,7-8,13-14H,5-6,9-11H2,1H3
InChIKeyBTZCDSGFBAIPRO-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.71
Rot. Bonds1

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

1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole (PubChem CID 20749032) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole.

Molecular Properties

Compound Name1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
PubChem CID20749032
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
SMILESCN1CN(c2ccccc2)C2CCCCC21
InChIInChI=1S/C14H20N2/c1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15/h2-4,7-8,13-14H,5-6,9-11H2,1H3
InChIKeyBTZCDSGFBAIPRO-UHFFFAOYSA-N
XLogP2.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The IUPAC name of 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole (CID 20749032) is 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole.
What is the SMILES notation for 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The canonical SMILES for 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole is CN1CN(c2ccccc2)C2CCCCC21.
What is the InChIKey of 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The InChIKey is BTZCDSGFBAIPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15/h2-4,7-8,13-14H,5-6,9-11H2,1H3.
What are the key properties of 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole has a molecular weight of 216.33 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole is sourced from PubChem (CID 20749032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).