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

C19H22BrNO4 — CID 979678

IUPACN-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC
InChIInChI=1S/C19H22BrNO4/c1-3-22-18-10-13(9-15(20)19(18)23-4-2)12-21-14-5-6-16-17(11-14)25-8-7-24-16/h5-6,9-11,21H,3-4,7-8,12H2,1-2H3
InChIKeyCJEKNOFHSRTBNV-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.63
Rot. Bonds7

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

N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 979678) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID979678
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC
InChIInChI=1S/C19H22BrNO4/c1-3-22-18-10-13(9-15(20)19(18)23-4-2)12-21-14-5-6-16-17(11-14)25-8-7-24-16/h5-6,9-11,21H,3-4,7-8,12H2,1-2H3
InChIKeyCJEKNOFHSRTBNV-UHFFFAOYSA-N
XLogP4.63
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-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 N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 979678) is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC.
What is the InChIKey of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is CJEKNOFHSRTBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-3-22-18-10-13(9-15(20)19(18)23-4-2)12-21-14-5-6-16-17(11-14)25-8-7-24-16/h5-6,9-11,21H,3-4,7-8,12H2,1-2H3.
What are the key properties of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 408.29 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 979678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).