N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid

C17H18N2O8 — CID 17367811

IUPACN-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
SMILESCOc1cc(CNc2ccccc2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C15H16N2O4.C2H2O4/c1-20-14-8-11(10-16-12-6-4-3-5-7-12)13(17(18)19)9-15(14)21-2;3-1(4)2(5)6/h3-9,16H,10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCGZDFPMVAWQHKQ-UHFFFAOYSA-N
MW378.34 g/mol
LogP2.38
Rot. Bonds6

About N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid

N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid (PubChem CID 17367811) has the molecular formula C17H18N2O8 and a molecular weight of 378.34 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
PubChem CID17367811
Molecular FormulaC17H18N2O8
Molecular Weight378.34 g/mol
Exact Mass378.11
IUPAC NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
SMILESCOc1cc(CNc2ccccc2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C15H16N2O4.C2H2O4/c1-20-14-8-11(10-16-12-6-4-3-5-7-12)13(17(18)19)9-15(14)21-2;3-1(4)2(5)6/h3-9,16H,10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCGZDFPMVAWQHKQ-UHFFFAOYSA-N
XLogP2.38
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.38
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

4-Benzyl-1-(4,5-dimethoxy-2-nitrobenzyl)piperidine
CID 1377125
(3,5-Dimethylphenyl)[(6-nitro-1,3-benzodioxol-5-yl)methyl]amine
CID 871264
1-(2-Fluorophenyl)-4-{2-nitro-4,5-dimethoxybenzyl}piperazine
CID 1240297
[4-(Acetamidomethyl)-2-methoxyphenyl] (4-methoxy-2-nitrophenyl)methyl carbonate
CID 3287045
[4-(Acetamidomethyl)-2-methoxyphenyl] (4,5-dimethoxy-2-nitrophenyl)methyl carbonate
CID 4305878
(4-Fluoro-2-methyl-phenyl)-(6-nitro-benzo[1,3]dioxol-5-ylmethyl)-amine
CID 11958704
CID 11958885
CID 11958885
(2-Benzo[1,3]dioxol-5-yl-ethyl)-(6-nitro-benzo[1,3]dioxol-5-ylmethyl)-amine
CID 12004525
(4-Methoxy-benzyl)-(6-nitro-benzo[1,3]dioxol-5-ylmethyl)-amine
CID 17367844
(3,4-Dimethoxy-benzyl)-(2-nitro-benzyl)-amine
CID 24747125
(3,4-Dimethoxy-benzyl)-(4-nitro-benzyl)-amine
CID 24747453
(1,3-Benzodioxol-5-ylmethyl)(4,5-dimethoxy-2-nitrobenzyl)amine
CID 871513

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid?
The IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid (CID 17367811) is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid.
What is the SMILES notation for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid?
The canonical SMILES for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid is COc1cc(CNc2ccccc2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O.
What is the InChIKey of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid?
The InChIKey is CGZDFPMVAWQHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4.C2H2O4/c1-20-14-8-11(10-16-12-6-4-3-5-7-12)13(17(18)19)9-15(14)21-2;3-1(4)2(5)6/h3-9,16H,10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid?
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid has a molecular weight of 378.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid is sourced from PubChem (CID 17367811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).