5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine

C14H13N3O2 — CID 62224700

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1cnc(-c2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C14H13N3O2/c1-2-5-17-9-16-13(14(17)15)10-3-4-11-12(8-10)19-7-6-18-11/h1,3-4,8-9H,5-7,15H2
InChIKeyDXBBMHAIJSIBBM-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.54
Rot. Bonds2

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine (PubChem CID 62224700) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine
PubChem CID62224700
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1cnc(-c2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C14H13N3O2/c1-2-5-17-9-16-13(14(17)15)10-3-4-11-12(8-10)19-7-6-18-11/h1,3-4,8-9H,5-7,15H2
InChIKeyDXBBMHAIJSIBBM-UHFFFAOYSA-N
XLogP1.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine (CID 62224700) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine is C#CCn1cnc(-c2ccc3c(c2)OCCO3)c1N.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine?
The InChIKey is DXBBMHAIJSIBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-2-5-17-9-16-13(14(17)15)10-3-4-11-12(8-10)19-7-6-18-11/h1,3-4,8-9H,5-7,15H2.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine has a molecular weight of 255.28 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine is sourced from PubChem (CID 62224700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).