N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine

C25H28N2O7 — CID 11712470

IUPACN-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine
SMILESCOc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H28N2O7/c1-30-23-11-6-12-24(31-2)25(23)33-16-14-26-13-15-32-21-9-3-4-10-22(21)34-18-19-7-5-8-20(17-19)27(28)29/h3-12,17,26H,13-16,18H2,1-2H3
InChIKeyORFCLRGEMAZVIP-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.24
Rot. Bonds14

About N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine

N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine (PubChem CID 11712470) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine.

Molecular Properties

Compound NameN-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine
PubChem CID11712470
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC NameN-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine
SMILESCOc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H28N2O7/c1-30-23-11-6-12-24(31-2)25(23)33-16-14-26-13-15-32-21-9-3-4-10-22(21)34-18-19-7-5-8-20(17-19)27(28)29/h3-12,17,26H,13-16,18H2,1-2H3
InChIKeyORFCLRGEMAZVIP-UHFFFAOYSA-N
XLogP4.24
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(4-nitrophenyl)methoxy]phenoxy]ethanamine
CID 11554541
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanamine
CID 11619713
N-[2-(2-methoxy-6-nitrophenoxy)ethyl]-2-(2-phenylmethoxyphenoxy)ethanamine
CID 52942152
N-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine
CID 171350531
1-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-(4-nitrobenzyl)ethanamine
CID 3103762
2,6-Bis(2-methoxyphenoxy)-3-nitrobenzonitrile
CID 2804804
N-[1-(3,5-dimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]amine
CID 18334078
1-(4-Nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol
CID 44523449
4-nitro-N-[2-(3-phenoxyphenoxy)ethyl]-2-(trifluoromethyl)aniline
CID 124457243
N-[2-(3-methoxyphenoxy)ethyl]-4-nitro-2-(trifluoromethyl)aniline
CID 124457245
1,3-Dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene
CID 2283370
1-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-(3-nitrobenzyl)ethanamine
CID 2850989

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine?
The IUPAC name of N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine (CID 11712470) is N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine.
What is the SMILES notation for N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine?
The canonical SMILES for N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine is COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine?
The InChIKey is ORFCLRGEMAZVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-30-23-11-6-12-24(31-2)25(23)33-16-14-26-13-15-32-21-9-3-4-10-22(21)34-18-19-7-5-8-20(17-19)27(28)29/h3-12,17,26H,13-16,18H2,1-2H3.
What are the key properties of N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine?
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine has a molecular weight of 468.51 g/mol, XLogP of 4.24, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(3-nitrophenyl)methoxy]phenoxy]ethanamine is sourced from PubChem (CID 11712470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).