2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium

C17H21N2O4+ — CID 2168782

IUPAC2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium
SMILESCOc1ccc(CC[NH2+]Cc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H20N2O4/c1-22-16-7-6-13(11-17(16)23-2)8-9-18-12-14-4-3-5-15(10-14)19(20)21/h3-7,10-11,18H,8-9,12H2,1-2H3/p+1
InChIKeyLFIIBBZUZRUCNF-UHFFFAOYSA-O
MW317.37 g/mol
LogP1.92
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium

2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium (PubChem CID 2168782) has the molecular formula C17H21N2O4+ and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium
PubChem CID2168782
Molecular FormulaC17H21N2O4+
Molecular Weight317.37 g/mol
Exact Mass317.15
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium
SMILESCOc1ccc(CC[NH2+]Cc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H20N2O4/c1-22-16-7-6-13(11-17(16)23-2)8-9-18-12-14-4-3-5-15(10-14)19(20)21/h3-7,10-11,18H,8-9,12H2,1-2H3/p+1
InChIKeyLFIIBBZUZRUCNF-UHFFFAOYSA-O
XLogP1.92
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415495
2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-nitrophenyl)pyridine
CID 66858018
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 3832401
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2215420
3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate
CID 28830380
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111241741
2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium
CID 7263987
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2217310
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92645136

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium (CID 2168782) is 2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium is COc1ccc(CC[NH2+]Cc2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium?
The InChIKey is LFIIBBZUZRUCNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N2O4/c1-22-16-7-6-13(11-17(16)23-2)8-9-18-12-14-4-3-5-15(10-14)19(20)21/h3-7,10-11,18H,8-9,12H2,1-2H3/p+1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium?
2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium has a molecular weight of 317.37 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium is sourced from PubChem (CID 2168782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).