6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C13H14BrN3O2 — CID 62749058

IUPAC6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1[nH]cnc1CNc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H14BrN3O2/c1-8-11(17-7-16-8)6-15-10-5-13-12(4-9(10)14)18-2-3-19-13/h4-5,7,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyDZOZKWZCXKEVRE-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.86
Rot. Bonds3

About 6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 62749058) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID62749058
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1[nH]cnc1CNc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H14BrN3O2/c1-8-11(17-7-16-8)6-15-10-5-13-12(4-9(10)14)18-2-3-19-13/h4-5,7,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyDZOZKWZCXKEVRE-UHFFFAOYSA-N
XLogP2.86
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 62749058) is 6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is Cc1[nH]cnc1CNc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is DZOZKWZCXKEVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-8-11(17-7-16-8)6-15-10-5-13-12(4-9(10)14)18-2-3-19-13/h4-5,7,15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 324.18 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 62749058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).