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

C17H19N3O5 — CID 14645090

IUPACN-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine
SMILESCN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O5/c1-18(11-10-14-2-4-15(5-3-14)19(21)22)12-13-25-17-8-6-16(7-9-17)20(23)24/h2-9H,10-13H2,1H3
InChIKeyBDCVRCLAXLOSLH-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.06
Rot. Bonds9

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

N-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine (PubChem CID 14645090) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine
PubChem CID14645090
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC NameN-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine
SMILESCN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O5/c1-18(11-10-14-2-4-15(5-3-14)19(21)22)12-13-25-17-8-6-16(7-9-17)20(23)24/h2-9H,10-13H2,1H3
InChIKeyBDCVRCLAXLOSLH-UHFFFAOYSA-N
XLogP3.06
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.06
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-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine (CID 14645090) is N-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine is CN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
The InChIKey is BDCVRCLAXLOSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-18(11-10-14-2-4-15(5-3-14)19(21)22)12-13-25-17-8-6-16(7-9-17)20(23)24/h2-9H,10-13H2,1H3.
What are the key properties of N-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine?
N-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine has a molecular weight of 345.36 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 14645090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).