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

C16H16N2O4 — CID 3103763

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2COc3ccccc3O2)cc1
InChIInChI=1S/C16H16N2O4/c19-18(20)13-7-5-12(6-8-13)9-17-10-14-11-21-15-3-1-2-4-16(15)22-14/h1-8,14,17H,9-11H2
InChIKeyZVFMCHZKQINZFX-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.52
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]methanamine (PubChem CID 3103763) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]methanamine
PubChem CID3103763
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2COc3ccccc3O2)cc1
InChIInChI=1S/C16H16N2O4/c19-18(20)13-7-5-12(6-8-13)9-17-10-14-11-21-15-3-1-2-4-16(15)22-14/h1-8,14,17H,9-11H2
InChIKeyZVFMCHZKQINZFX-UHFFFAOYSA-N
XLogP2.52
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]methanamine (CID 3103763) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1ccc(CNCC2COc3ccccc3O2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]methanamine?
The InChIKey is ZVFMCHZKQINZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-18(20)13-7-5-12(6-8-13)9-17-10-14-11-21-15-3-1-2-4-16(15)22-14/h1-8,14,17H,9-11H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]methanamine?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]methanamine has a molecular weight of 300.31 g/mol, XLogP of 2.52, 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-[(4-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 3103763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).