2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline

C17H20N2O6 — CID 831553

IUPAC2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C17H20N2O6/c1-22-14-8-6-12(19(20)21)9-13(14)18-10-11-5-7-15(23-2)17(25-4)16(11)24-3/h5-9,18H,10H2,1-4H3
InChIKeyTVYLORBPDPMJND-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.24
Rot. Bonds8

About 2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline

2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline (PubChem CID 831553) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
PubChem CID831553
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C17H20N2O6/c1-22-14-8-6-12(19(20)21)9-13(14)18-10-11-5-7-15(23-2)17(25-4)16(11)24-3/h5-9,18H,10H2,1-4H3
InChIKeyTVYLORBPDPMJND-UHFFFAOYSA-N
XLogP3.24
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 791677
N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline
CID 55211790
N-[(3-chloro-2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 114487380
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 775330
2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline
CID 43717727
2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline
CID 4743352
3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 60507459
N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline
CID 43717768
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline?
The IUPAC name of 2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline (CID 831553) is 2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline?
The canonical SMILES for 2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline is COc1ccc([N+](=O)[O-])cc1NCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline?
The InChIKey is TVYLORBPDPMJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-22-14-8-6-12(19(20)21)9-13(14)18-10-11-5-7-15(23-2)17(25-4)16(11)24-3/h5-9,18H,10H2,1-4H3.
What are the key properties of 2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline?
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline has a molecular weight of 348.36 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 831553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).