2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine

C12H15N3O — CID 65155676

IUPAC2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine
SMILESNc1cccc2[nH]c(CC3CCCO3)nc12
InChIInChI=1S/C12H15N3O/c13-9-4-1-5-10-12(9)15-11(14-10)7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7,13H2,(H,14,15)
InChIKeyWJBPDFZTYNFKIQ-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.87
Rot. Bonds2

About 2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine

2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine (PubChem CID 65155676) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine
PubChem CID65155676
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine
SMILESNc1cccc2[nH]c(CC3CCCO3)nc12
InChIInChI=1S/C12H15N3O/c13-9-4-1-5-10-12(9)15-11(14-10)7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7,13H2,(H,14,15)
InChIKeyWJBPDFZTYNFKIQ-UHFFFAOYSA-N
XLogP1.87
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine?
The IUPAC name of 2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine (CID 65155676) is 2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine is Nc1cccc2[nH]c(CC3CCCO3)nc12.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine?
The InChIKey is WJBPDFZTYNFKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c13-9-4-1-5-10-12(9)15-11(14-10)7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7,13H2,(H,14,15).
What are the key properties of 2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine?
2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine has a molecular weight of 217.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-1H-benzimidazol-4-amine is sourced from PubChem (CID 65155676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).