N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid

C15H23NO6 — CID 2865464

IUPACN-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
SMILESCOCCNCCOc1cc(C)ccc1C.O=C(O)C(=O)O
InChIInChI=1S/C13H21NO2.C2H2O4/c1-11-4-5-12(2)13(10-11)16-9-7-14-6-8-15-3;3-1(4)2(5)6/h4-5,10,14H,6-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXEVMRSDTVUQKTH-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.07
Rot. Bonds7

About N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid

N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid (PubChem CID 2865464) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid.

Molecular Properties

Compound NameN-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
PubChem CID2865464
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC NameN-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
SMILESCOCCNCCOc1cc(C)ccc1C.O=C(O)C(=O)O
InChIInChI=1S/C13H21NO2.C2H2O4/c1-11-4-5-12(2)13(10-11)16-9-7-14-6-8-15-3;3-1(4)2(5)6/h4-5,10,14H,6-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXEVMRSDTVUQKTH-UHFFFAOYSA-N
XLogP1.07
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
CID 2865858
N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923884
N-[2-(2,5-dimethylphenoxy)ethyl]acetamide
CID 5298522
N-[2-(5-fluoro-2-methylphenoxy)ethyl]-2-methoxyethanamine
CID 102987264
N-[2-(5-bromo-2-methylphenoxy)ethyl]-2-methoxyethanamine
CID 107286415
3-(2-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62671685
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid
CID 44782341
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923532
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531
4-(4-tert-butyl-2-methylphenoxy)-N-(2-methoxyethyl)butan-1-amine;oxalic acid
CID 2923242
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid?
The IUPAC name of N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid (CID 2865464) is N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid.
What is the SMILES notation for N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid?
The canonical SMILES for N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid is COCCNCCOc1cc(C)ccc1C.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid?
The InChIKey is XEVMRSDTVUQKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2.C2H2O4/c1-11-4-5-12(2)13(10-11)16-9-7-14-6-8-15-3;3-1(4)2(5)6/h4-5,10,14H,6-9H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid?
N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid has a molecular weight of 313.35 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid is sourced from PubChem (CID 2865464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).