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

C15H22N2O8 — CID 2923493

IUPAC3-methoxy-N-[2-(4-methyl-2-nitrophenoxy)ethyl]propan-1-amine;oxalic acid
SMILESCOCCCNCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C13H20N2O4.C2H2O4/c1-11-4-5-13(12(10-11)15(16)17)19-9-7-14-6-3-8-18-2;3-1(4)2(5)6/h4-5,10,14H,3,6-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAPFCZXJMFUEFQV-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.06
Rot. Bonds9

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

3-methoxy-N-[2-(4-methyl-2-nitrophenoxy)ethyl]propan-1-amine;oxalic acid (PubChem CID 2923493) has the molecular formula C15H22N2O8 and a molecular weight of 358.35 g/mol. Its IUPAC name is 3-methoxy-N-[2-(4-methyl-2-nitrophenoxy)ethyl]propan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-methoxy-N-[2-(4-methyl-2-nitrophenoxy)ethyl]propan-1-amine;oxalic acid
PubChem CID2923493
Molecular FormulaC15H22N2O8
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC Name3-methoxy-N-[2-(4-methyl-2-nitrophenoxy)ethyl]propan-1-amine;oxalic acid
SMILESCOCCCNCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C13H20N2O4.C2H2O4/c1-11-4-5-13(12(10-11)15(16)17)19-9-7-14-6-3-8-18-2;3-1(4)2(5)6/h4-5,10,14H,3,6-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAPFCZXJMFUEFQV-UHFFFAOYSA-N
XLogP1.06
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.06
H-Bond Donors ≤ 53
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

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
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
1-{2-[2-(4-Methyl-2-nitrophenoxy)ethoxy]ethyl}piperidine oxalate
CID 2923378

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-(4-methyl-2-nitrophenoxy)ethyl]propan-1-amine;oxalic acid?
The IUPAC name of 3-methoxy-N-[2-(4-methyl-2-nitrophenoxy)ethyl]propan-1-amine;oxalic acid (CID 2923493) is 3-methoxy-N-[2-(4-methyl-2-nitrophenoxy)ethyl]propan-1-amine;oxalic acid.
What is the SMILES notation for 3-methoxy-N-[2-(4-methyl-2-nitrophenoxy)ethyl]propan-1-amine;oxalic acid?
The canonical SMILES for 3-methoxy-N-[2-(4-methyl-2-nitrophenoxy)ethyl]propan-1-amine;oxalic acid is COCCCNCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O.
What is the InChIKey of 3-methoxy-N-[2-(4-methyl-2-nitrophenoxy)ethyl]propan-1-amine;oxalic acid?
The InChIKey is APFCZXJMFUEFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4.C2H2O4/c1-11-4-5-13(12(10-11)15(16)17)19-9-7-14-6-3-8-18-2;3-1(4)2(5)6/h4-5,10,14H,3,6-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-methoxy-N-[2-(4-methyl-2-nitrophenoxy)ethyl]propan-1-amine;oxalic acid?
3-methoxy-N-[2-(4-methyl-2-nitrophenoxy)ethyl]propan-1-amine;oxalic acid has a molecular weight of 358.35 g/mol, XLogP of 1.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-(4-methyl-2-nitrophenoxy)ethyl]propan-1-amine;oxalic acid is sourced from PubChem (CID 2923493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).