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

C25H28N2O7 — CID 11619713

IUPACN-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanamine
SMILESCOc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H28N2O7/c1-30-23-12-7-13-24(31-2)25(23)33-17-15-26-14-16-32-21-10-5-6-11-22(21)34-18-19-8-3-4-9-20(19)27(28)29/h3-13,26H,14-18H2,1-2H3
InChIKeyXJDCBRPORGPJTQ-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.24
Rot. Bonds14

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

N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanamine (PubChem CID 11619713) 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-[(2-nitrophenyl)methoxy]phenoxy]ethanamine.

Molecular Properties

Compound NameN-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanamine
PubChem CID11619713
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC NameN-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanamine
SMILESCOc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H28N2O7/c1-30-23-12-7-13-24(31-2)25(23)33-17-15-26-14-16-32-21-10-5-6-11-22(21)34-18-19-8-3-4-9-20(19)27(28)29/h3-13,26H,14-18H2,1-2H3
InChIKeyXJDCBRPORGPJTQ-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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanamine?
The IUPAC name of N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanamine (CID 11619713) is N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanamine.
What is the SMILES notation for N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanamine?
The canonical SMILES for N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanamine is COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanamine?
The InChIKey is XJDCBRPORGPJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-30-23-12-7-13-24(31-2)25(23)33-17-15-26-14-16-32-21-10-5-6-11-22(21)34-18-19-8-3-4-9-20(19)27(28)29/h3-13,26H,14-18H2,1-2H3.
What are the key properties of N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanamine?
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-[(2-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-[(2-nitrophenyl)methoxy]phenoxy]ethanamine is sourced from PubChem (CID 11619713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).