N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid

C24H22N2O8 — CID 17367398

IUPACN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cc2c(cc1CNC(Cc1ccccc1)c1ccccc1)OCO2
InChIInChI=1S/C22H20N2O4.C2H2O4/c25-24(26)20-13-22-21(27-15-28-22)12-18(20)14-23-19(17-9-5-2-6-10-17)11-16-7-3-1-4-8-16;3-1(4)2(5)6/h1-10,12-13,19,23H,11,14-15H2;(H,3,4)(H,5,6)
InChIKeyPPVJFIPDCUXXLN-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.55
Rot. Bonds7

About N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid

N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid (PubChem CID 17367398) has the molecular formula C24H22N2O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid.

Molecular Properties

Compound NameN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid
PubChem CID17367398
Molecular FormulaC24H22N2O8
Molecular Weight466.45 g/mol
Exact Mass466.14
IUPAC NameN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cc2c(cc1CNC(Cc1ccccc1)c1ccccc1)OCO2
InChIInChI=1S/C22H20N2O4.C2H2O4/c25-24(26)20-13-22-21(27-15-28-22)12-18(20)14-23-19(17-9-5-2-6-10-17)11-16-7-3-1-4-8-16;3-1(4)2(5)6/h1-10,12-13,19,23H,11,14-15H2;(H,3,4)(H,5,6)
InChIKeyPPVJFIPDCUXXLN-UHFFFAOYSA-N
XLogP3.55
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-nitrophenyl)methyl]-1,2-diphenylethanamine
CID 2851831
N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine
CID 16595049
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
CID 46174282
1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium
CID 7439806
(2R)-2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 107862644
2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 114381299
(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 103922975
(2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol
CID 67748546
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid
CID 126468065
4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid
CID 11958704
6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine
CID 43233000
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486

Frequently Asked Questions

What is the IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid?
The IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid (CID 17367398) is N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid.
What is the SMILES notation for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid?
The canonical SMILES for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1cc2c(cc1CNC(Cc1ccccc1)c1ccccc1)OCO2.
What is the InChIKey of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid?
The InChIKey is PPVJFIPDCUXXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4.C2H2O4/c25-24(26)20-13-22-21(27-15-28-22)12-18(20)14-23-19(17-9-5-2-6-10-17)11-16-7-3-1-4-8-16;3-1(4)2(5)6/h1-10,12-13,19,23H,11,14-15H2;(H,3,4)(H,5,6).
What are the key properties of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid?
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid has a molecular weight of 466.45 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid is sourced from PubChem (CID 17367398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).