(3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

C8H14N2 — CID 11412424

IUPAC(3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESCC1=N[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C8H14N2/c1-6-9-7-4-2-3-5-8(7)10-6/h7-8H,2-5H2,1H3,(H,9,10)/t7-,8-/m1/s1
InChIKeyFVLMEIIEQMWHHM-HTQZYQBOSA-N
MW138.21 g/mol
LogP1.32
Rot. Bonds

About (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

(3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (PubChem CID 11412424) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.

Molecular Properties

Compound Name(3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
PubChem CID11412424
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name(3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESCC1=N[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C8H14N2/c1-6-9-7-4-2-3-5-8(7)10-6/h7-8H,2-5H2,1H3,(H,9,10)/t7-,8-/m1/s1
InChIKeyFVLMEIIEQMWHHM-HTQZYQBOSA-N
XLogP1.32
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The IUPAC name of (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (CID 11412424) is (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.
What is the SMILES notation for (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The canonical SMILES for (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is CC1=N[C@@H]2CCCC[C@H]2N1.
What is the InChIKey of (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The InChIKey is FVLMEIIEQMWHHM-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H14N2/c1-6-9-7-4-2-3-5-8(7)10-6/h7-8H,2-5H2,1H3,(H,9,10)/t7-,8-/m1/s1.
What are the key properties of (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
(3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole has a molecular weight of 138.21 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is sourced from PubChem (CID 11412424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).