N-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine

C18H21N3O5 — CID 86277846

IUPACN-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine
SMILESCCN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5/c1-2-19(12-11-15-3-5-16(6-4-15)20(22)23)13-14-26-18-9-7-17(8-10-18)21(24)25/h3-10H,2,11-14H2,1H3
InChIKeyDNTKZECWRGSWKD-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.45
Rot. Bonds10

About N-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine

N-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine (PubChem CID 86277846) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is N-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine
PubChem CID86277846
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC NameN-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine
SMILESCCN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5/c1-2-19(12-11-15-3-5-16(6-4-15)20(22)23)13-14-26-18-9-7-17(8-10-18)21(24)25/h3-10H,2,11-14H2,1H3
InChIKeyDNTKZECWRGSWKD-UHFFFAOYSA-N
XLogP3.45
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine (CID 86277846) is N-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine is CCN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
The InChIKey is DNTKZECWRGSWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-2-19(12-11-15-3-5-16(6-4-15)20(22)23)13-14-26-18-9-7-17(8-10-18)21(24)25/h3-10H,2,11-14H2,1H3.
What are the key properties of N-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
N-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine has a molecular weight of 359.38 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 86277846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).