2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine

C16H18N2O4 — CID 142384195

IUPAC2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
SMILESNCCc1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N2O4/c17-10-9-13-1-5-15(6-2-13)21-11-12-22-16-7-3-14(4-8-16)18(19)20/h1-8H,9-12,17H2
InChIKeyIQLPPYDMTQKUPD-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.55
Rot. Bonds8

About 2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine

2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine (PubChem CID 142384195) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
PubChem CID142384195
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
SMILESNCCc1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N2O4/c17-10-9-13-1-5-15(6-2-13)21-11-12-22-16-7-3-14(4-8-16)18(19)20/h1-8H,9-12,17H2
InChIKeyIQLPPYDMTQKUPD-UHFFFAOYSA-N
XLogP2.55
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 170563879
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
2-[4-[7-[4-(2-aminoethyl)phenoxy]heptoxy]phenyl]ethanamine
CID 138454042
[4-[2-[4-(2-aminoethyl)phenoxy]ethoxy]phenyl]methanol
CID 61229719
1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 161056035
2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate
CID 612517
4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride
CID 125468079
(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 78933389
2-(4-nitrophenoxy)ethyl formate
CID 91696305
1-chloro-2-fluoro-4-[2-(4-nitrophenyl)ethoxy]benzene
CID 82727336

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine?
The IUPAC name of 2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine (CID 142384195) is 2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine?
The canonical SMILES for 2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine is NCCc1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine?
The InChIKey is IQLPPYDMTQKUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c17-10-9-13-1-5-15(6-2-13)21-11-12-22-16-7-3-14(4-8-16)18(19)20/h1-8H,9-12,17H2.
What are the key properties of 2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine?
2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine has a molecular weight of 302.33 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine is sourced from PubChem (CID 142384195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).