4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid

C16H22N2O8 — CID 2922754

IUPAC4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid
SMILESCc1ccc(OCCCN2CCOCC2)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIInChI=1S/C14H20N2O4.C2H2O4/c1-12-3-4-14(13(11-12)16(17)18)20-8-2-5-15-6-9-19-10-7-15;3-1(4)2(5)6/h3-4,11H,2,5-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyRFLXHWXNHXVAMJ-UHFFFAOYSA-N
MW370.36 g/mol
LogP1.16
Rot. Bonds6

About 4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid

4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid (PubChem CID 2922754) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is 4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid
PubChem CID2922754
Molecular FormulaC16H22N2O8
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Name4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid
SMILESCc1ccc(OCCCN2CCOCC2)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIInChI=1S/C14H20N2O4.C2H2O4/c1-12-3-4-14(13(11-12)16(17)18)20-8-2-5-15-6-9-19-10-7-15;3-1(4)2(5)6/h3-4,11H,2,5-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyRFLXHWXNHXVAMJ-UHFFFAOYSA-N
XLogP1.16
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

Ethanol, 2,2'-((4-butoxy-3-nitrobenzyl)imino)di-, hydrochloride
CID 3060242
1-[(4-Methoxybenzyl)amino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol
CID 2809964
3-Methyl-1-[3-(4-nitrophenoxy)propyl]piperidine oxalate
CID 2934328
Ethanol, 2,2'-((4-ethoxy-3-nitrobenzyl)imino)di-, hydrochloride
CID 2952712
1-Methyl-4-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}piperazine
CID 2582700
4-Methyl-1-[4-(2-nitrophenoxy)butyl]piperidine oxalate
CID 2888587
4-[2-(3-Methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2922244
N-(tert-butyl)-4-(4-methyl-2-nitrophenoxy)-1-butanamine oxalate
CID 2922283
Tert-butyl{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}amine oxalate
CID 2922888
N-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}-1-butanamine oxalate
CID 2923154
1-{2-[2-(4-Methyl-2-nitrophenoxy)ethoxy]ethyl}piperidine oxalate
CID 2923378
(3-Methoxypropyl)[2-(4-methyl-2-nitrophenoxy)ethyl]amine oxalate
CID 2923493

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid?
The IUPAC name of 4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid (CID 2922754) is 4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid?
The canonical SMILES for 4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid is Cc1ccc(OCCCN2CCOCC2)c([N+](=O)[O-])c1.O=C(O)C(=O)O.
What is the InChIKey of 4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid?
The InChIKey is RFLXHWXNHXVAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4.C2H2O4/c1-12-3-4-14(13(11-12)16(17)18)20-8-2-5-15-6-9-19-10-7-15;3-1(4)2(5)6/h3-4,11H,2,5-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid?
4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid has a molecular weight of 370.36 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methyl-2-nitrophenoxy)propyl]morpholine;oxalic acid is sourced from PubChem (CID 2922754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).