N-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C17H18BrNO3 — CID 979675

IUPACN-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCOc1ccc(Br)cc1CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18BrNO3/c1-2-20-15-5-3-13(18)9-12(15)11-19-14-4-6-16-17(10-14)22-8-7-21-16/h3-6,9-10,19H,2,7-8,11H2,1H3
InChIKeyXFIUYZFBSRULMK-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.23
Rot. Bonds5

About N-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 979675) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is N-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID979675
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC NameN-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCOc1ccc(Br)cc1CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18BrNO3/c1-2-20-15-5-3-13(18)9-12(15)11-19-14-4-6-16-17(10-14)22-8-7-21-16/h3-6,9-10,19H,2,7-8,11H2,1H3
InChIKeyXFIUYZFBSRULMK-UHFFFAOYSA-N
XLogP4.23
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 979675) is N-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is CCOc1ccc(Br)cc1CNc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is XFIUYZFBSRULMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-2-20-15-5-3-13(18)9-12(15)11-19-14-4-6-16-17(10-14)22-8-7-21-16/h3-6,9-10,19H,2,7-8,11H2,1H3.
What are the key properties of N-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 364.24 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 979675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).