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

C16H17N3O5 — CID 11056631

IUPACN-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine
SMILESO=[N+]([O-])c1ccc(CCNCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O5/c20-18(21)14-3-1-13(2-4-14)9-10-17-11-12-24-16-7-5-15(6-8-16)19(22)23/h1-8,17H,9-12H2
InChIKeyMYUWQXUKSBKSDS-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.71
Rot. Bonds9

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

N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine (PubChem CID 11056631) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine
PubChem CID11056631
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC NameN-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine
SMILESO=[N+]([O-])c1ccc(CCNCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O5/c20-18(21)14-3-1-13(2-4-14)9-10-17-11-12-24-16-7-5-15(6-8-16)19(22)23/h1-8,17H,9-12H2
InChIKeyMYUWQXUKSBKSDS-UHFFFAOYSA-N
XLogP2.71
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine (CID 11056631) is N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine is O=[N+]([O-])c1ccc(CCNCCOc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
The InChIKey is MYUWQXUKSBKSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c20-18(21)14-3-1-13(2-4-14)9-10-17-11-12-24-16-7-5-15(6-8-16)19(22)23/h1-8,17H,9-12H2.
What are the key properties of N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine has a molecular weight of 331.33 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 11056631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).