1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine

C17H18N2O4 — CID 2850989

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine
SMILESCC(NCc1cccc([N+](=O)[O-])c1)C1COc2ccccc2O1
InChIInChI=1S/C17H18N2O4/c1-12(17-11-22-15-7-2-3-8-16(15)23-17)18-10-13-5-4-6-14(9-13)19(20)21/h2-9,12,17-18H,10-11H2,1H3
InChIKeyWTVGZZNFMMZVQM-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.91
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine (PubChem CID 2850989) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine
PubChem CID2850989
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine
SMILESCC(NCc1cccc([N+](=O)[O-])c1)C1COc2ccccc2O1
InChIInChI=1S/C17H18N2O4/c1-12(17-11-22-15-7-2-3-8-16(15)23-17)18-10-13-5-4-6-14(9-13)19(20)21/h2-9,12,17-18H,10-11H2,1H3
InChIKeyWTVGZZNFMMZVQM-UHFFFAOYSA-N
XLogP2.91
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine 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 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine (CID 2850989) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine is CC(NCc1cccc([N+](=O)[O-])c1)C1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine?
The InChIKey is WTVGZZNFMMZVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12(17-11-22-15-7-2-3-8-16(15)23-17)18-10-13-5-4-6-14(9-13)19(20)21/h2-9,12,17-18H,10-11H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine has a molecular weight of 314.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 2850989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).