2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine

C13H17N3O2 — CID 53319577

IUPAC2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine
SMILESNCC[C@@H]1CN=C(C2COc3ccccc3O2)N1
InChIInChI=1S/C13H17N3O2/c14-6-5-9-7-15-13(16-9)12-8-17-10-3-1-2-4-11(10)18-12/h1-4,9,12H,5-8,14H2,(H,15,16)/t9-,12?/m1/s1
InChIKeyRNRSXUDDRUOAHJ-PKEIRNPWSA-N
MW247.30 g/mol
LogP0.55
Rot. Bonds3

About 2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine

2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine (PubChem CID 53319577) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine
PubChem CID53319577
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine
SMILESNCC[C@@H]1CN=C(C2COc3ccccc3O2)N1
InChIInChI=1S/C13H17N3O2/c14-6-5-9-7-15-13(16-9)12-8-17-10-3-1-2-4-11(10)18-12/h1-4,9,12H,5-8,14H2,(H,15,16)/t9-,12?/m1/s1
InChIKeyRNRSXUDDRUOAHJ-PKEIRNPWSA-N
XLogP0.55
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine?
The IUPAC name of 2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine (CID 53319577) is 2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine.
What is the SMILES notation for 2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine?
The canonical SMILES for 2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine is NCC[C@@H]1CN=C(C2COc3ccccc3O2)N1.
What is the InChIKey of 2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine?
The InChIKey is RNRSXUDDRUOAHJ-PKEIRNPWSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-6-5-9-7-15-13(16-9)12-8-17-10-3-1-2-4-11(10)18-12/h1-4,9,12H,5-8,14H2,(H,15,16)/t9-,12?/m1/s1.
What are the key properties of 2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine?
2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine has a molecular weight of 247.30 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine is sourced from PubChem (CID 53319577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).