1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole

C12H17N3 — CID 134239379

IUPAC1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole
SMILESC1=CCC2N=CN(CN3CCCC3)C2=C1
InChIInChI=1S/C12H17N3/c1-2-6-12-11(5-1)13-9-15(12)10-14-7-3-4-8-14/h1-2,6,9,11H,3-5,7-8,10H2
InChIKeyLZXJEVBBHHQBPH-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.60
Rot. Bonds2

About 1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole

1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole (PubChem CID 134239379) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole.

Molecular Properties

Compound Name1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole
PubChem CID134239379
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole
SMILESC1=CCC2N=CN(CN3CCCC3)C2=C1
InChIInChI=1S/C12H17N3/c1-2-6-12-11(5-1)13-9-15(12)10-14-7-3-4-8-14/h1-2,6,9,11H,3-5,7-8,10H2
InChIKeyLZXJEVBBHHQBPH-UHFFFAOYSA-N
XLogP1.60
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole?
The IUPAC name of 1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole (CID 134239379) is 1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole.
What is the SMILES notation for 1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole?
The canonical SMILES for 1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole is C1=CCC2N=CN(CN3CCCC3)C2=C1.
What is the InChIKey of 1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole?
The InChIKey is LZXJEVBBHHQBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-2-6-12-11(5-1)13-9-15(12)10-14-7-3-4-8-14/h1-2,6,9,11H,3-5,7-8,10H2.
What are the key properties of 1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole?
1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole has a molecular weight of 203.29 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidin-1-ylmethyl)-3a,4-dihydrobenzimidazole is sourced from PubChem (CID 134239379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).