2-(phenoxymethyl)-3H-benzimidazol-5-amine

C14H13N3O — CID 6490168

IUPAC2-(phenoxymethyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(COc3ccccc3)[nH]c2c1
InChIInChI=1S/C14H13N3O/c15-10-6-7-12-13(8-10)17-14(16-12)9-18-11-4-2-1-3-5-11/h1-8H,9,15H2,(H,16,17)
InChIKeyBBYSYXBSYPUJGD-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.72
Rot. Bonds3

About 2-(phenoxymethyl)-3H-benzimidazol-5-amine

2-(phenoxymethyl)-3H-benzimidazol-5-amine (PubChem CID 6490168) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-(phenoxymethyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(phenoxymethyl)-3H-benzimidazol-5-amine
PubChem CID6490168
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-(phenoxymethyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(COc3ccccc3)[nH]c2c1
InChIInChI=1S/C14H13N3O/c15-10-6-7-12-13(8-10)17-14(16-12)9-18-11-4-2-1-3-5-11/h1-8H,9,15H2,(H,16,17)
InChIKeyBBYSYXBSYPUJGD-UHFFFAOYSA-N
XLogP2.72
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.72
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-(phenoxymethyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(phenoxymethyl)-3H-benzimidazol-5-amine (CID 6490168) is 2-(phenoxymethyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(phenoxymethyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(phenoxymethyl)-3H-benzimidazol-5-amine is Nc1ccc2nc(COc3ccccc3)[nH]c2c1.
What is the InChIKey of 2-(phenoxymethyl)-3H-benzimidazol-5-amine?
The InChIKey is BBYSYXBSYPUJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c15-10-6-7-12-13(8-10)17-14(16-12)9-18-11-4-2-1-3-5-11/h1-8H,9,15H2,(H,16,17).
What are the key properties of 2-(phenoxymethyl)-3H-benzimidazol-5-amine?
2-(phenoxymethyl)-3H-benzimidazol-5-amine has a molecular weight of 239.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 6490168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).