3-(4-aminobutyl)-1H-benzimidazol-2-one

C11H15N3O — CID 66831527

IUPAC3-(4-aminobutyl)-1H-benzimidazol-2-one
SMILESNCCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C11H15N3O/c12-7-3-4-8-14-10-6-2-1-5-9(10)13-11(14)15/h1-2,5-6H,3-4,7-8,12H2,(H,13,15)
InChIKeyGQZHRWNUXRPLPA-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.07
Rot. Bonds4

About 3-(4-aminobutyl)-1H-benzimidazol-2-one

3-(4-aminobutyl)-1H-benzimidazol-2-one (PubChem CID 66831527) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-(4-aminobutyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(4-aminobutyl)-1H-benzimidazol-2-one
PubChem CID66831527
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name3-(4-aminobutyl)-1H-benzimidazol-2-one
SMILESNCCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C11H15N3O/c12-7-3-4-8-14-10-6-2-1-5-9(10)13-11(14)15/h1-2,5-6H,3-4,7-8,12H2,(H,13,15)
InChIKeyGQZHRWNUXRPLPA-UHFFFAOYSA-N
XLogP1.07
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(4-aminobutyl)-1H-benzimidazol-2-one (CID 66831527) is 3-(4-aminobutyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(4-aminobutyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(4-aminobutyl)-1H-benzimidazol-2-one is NCCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-(4-aminobutyl)-1H-benzimidazol-2-one?
The InChIKey is GQZHRWNUXRPLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c12-7-3-4-8-14-10-6-2-1-5-9(10)13-11(14)15/h1-2,5-6H,3-4,7-8,12H2,(H,13,15).
What are the key properties of 3-(4-aminobutyl)-1H-benzimidazol-2-one?
3-(4-aminobutyl)-1H-benzimidazol-2-one has a molecular weight of 205.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 66831527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).