N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine

C12H13N3O2 — CID 10176999

IUPACN-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine
SMILESCc1c(Nc2ncc[nH]2)ccc2c1OCCO2
InChIInChI=1S/C12H13N3O2/c1-8-9(15-12-13-4-5-14-12)2-3-10-11(8)17-7-6-16-10/h2-5H,6-7H2,1H3,(H2,13,14,15)
InChIKeyNDFYRGCPDAFQDG-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.23
Rot. Bonds2

About N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine

N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine (PubChem CID 10176999) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine.

Molecular Properties

Compound NameN-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine
PubChem CID10176999
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC NameN-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine
SMILESCc1c(Nc2ncc[nH]2)ccc2c1OCCO2
InChIInChI=1S/C12H13N3O2/c1-8-9(15-12-13-4-5-14-12)2-3-10-11(8)17-7-6-16-10/h2-5H,6-7H2,1H3,(H2,13,14,15)
InChIKeyNDFYRGCPDAFQDG-UHFFFAOYSA-N
XLogP2.23
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine?
The IUPAC name of N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine (CID 10176999) is N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine.
What is the SMILES notation for N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine?
The canonical SMILES for N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine is Cc1c(Nc2ncc[nH]2)ccc2c1OCCO2.
What is the InChIKey of N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine?
The InChIKey is NDFYRGCPDAFQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-9(15-12-13-4-5-14-12)2-3-10-11(8)17-7-6-16-10/h2-5H,6-7H2,1H3,(H2,13,14,15).
What are the key properties of N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine?
N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine has a molecular weight of 231.25 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine is sourced from PubChem (CID 10176999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).