2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine

C17H16N2O6 — CID 2249669

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine
SMILESO=[N+]([O-])c1cc2c(cc1CNCCc1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C17H16N2O6/c20-19(21)13-7-17-16(24-10-25-17)6-12(13)8-18-4-3-11-1-2-14-15(5-11)23-9-22-14/h1-2,5-7,18H,3-4,8-10H2
InChIKeyVYKJKFHHJVXARA-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.38
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine (PubChem CID 2249669) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine
PubChem CID2249669
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine
SMILESO=[N+]([O-])c1cc2c(cc1CNCCc1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C17H16N2O6/c20-19(21)13-7-17-16(24-10-25-17)6-12(13)8-18-4-3-11-1-2-14-15(5-11)23-9-22-14/h1-2,5-7,18H,3-4,8-10H2
InChIKeyVYKJKFHHJVXARA-UHFFFAOYSA-N
XLogP2.38
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine (CID 2249669) is 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine is O=[N+]([O-])c1cc2c(cc1CNCCc1ccc3c(c1)OCO3)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine?
The InChIKey is VYKJKFHHJVXARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c20-19(21)13-7-17-16(24-10-25-17)6-12(13)8-18-4-3-11-1-2-14-15(5-11)23-9-22-14/h1-2,5-7,18H,3-4,8-10H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine has a molecular weight of 344.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]ethanamine is sourced from PubChem (CID 2249669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).