3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid

C17H26N2O9 — CID 2924428

IUPAC3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid
SMILESCOCCCNCCOCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O5.C2H2O4/c1-13-4-5-15(14(12-13)17(18)19)22-11-10-21-9-7-16-6-3-8-20-2;3-1(4)2(5)6/h4-5,12,16H,3,6-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySJBIEYZRIXUKEB-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.08
Rot. Bonds12

About 3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid

3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid (PubChem CID 2924428) has the molecular formula C17H26N2O9 and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid
PubChem CID2924428
Molecular FormulaC17H26N2O9
Molecular Weight402.40 g/mol
Exact Mass402.16
IUPAC Name3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid
SMILESCOCCCNCCOCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O5.C2H2O4/c1-13-4-5-15(14(12-13)17(18)19)22-11-10-21-9-7-16-6-3-8-20-2;3-1(4)2(5)6/h4-5,12,16H,3,6-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySJBIEYZRIXUKEB-UHFFFAOYSA-N
XLogP1.08
TPSA157.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Zami 1305
CID 51665
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
Ethanol, 2,2'-((4-ethoxy-3-nitrobenzyl)imino)di-, hydrochloride
CID 2952712
N-[4-(4-methyl-2-nitrophenoxy)butyl]-2-propen-1-amine
CID 2296969
N-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}-2-propen-1-amine
CID 2299665
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
N-(tert-butyl)-4-(4-methyl-2-nitrophenoxy)-1-butanamine oxalate
CID 2922283
4-[3-(4-Methyl-2-nitrophenoxy)propyl]morpholine oxalate
CID 2922754
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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid?
The IUPAC name of 3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid (CID 2924428) is 3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid.
What is the SMILES notation for 3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid?
The canonical SMILES for 3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid is COCCCNCCOCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O.
What is the InChIKey of 3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid?
The InChIKey is SJBIEYZRIXUKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5.C2H2O4/c1-13-4-5-15(14(12-13)17(18)19)22-11-10-21-9-7-16-6-3-8-20-2;3-1(4)2(5)6/h4-5,12,16H,3,6-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid?
3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid has a molecular weight of 402.40 g/mol, XLogP of 1.08, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]propan-1-amine;oxalic acid is sourced from PubChem (CID 2924428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).