4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid

C17H23NO7 — CID 2944719

IUPAC4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid
SMILESCOCCCNCC#CCOc1ccc(OC)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H21NO3.C2H2O4/c1-17-12-5-11-16-10-3-4-13-19-15-8-6-14(18-2)7-9-15;3-1(4)2(5)6/h6-9,16H,5,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGWNBEHUPOAGKOM-UHFFFAOYSA-N
MW353.37 g/mol
LogP0.86
Rot. Bonds8

About 4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid

4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid (PubChem CID 2944719) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid
PubChem CID2944719
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid
SMILESCOCCCNCC#CCOc1ccc(OC)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H21NO3.C2H2O4/c1-17-12-5-11-16-10-3-4-13-19-15-8-6-14(18-2)7-9-15;3-1(4)2(5)6/h6-9,16H,5,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGWNBEHUPOAGKOM-UHFFFAOYSA-N
XLogP0.86
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

H 87-07
CID 193122
2-(4-(2-(((2R)-2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)acetic acid
CID 6604779
N-methyl-3-(3-phenoxyphenoxy)-1-propanamine oxalate
CID 2949339
Ethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]butanoate
CID 15578575
1-[4-(4-Methoxyphenoxy)-2-butyn-1-yl]piperazine oxalate
CID 2944133
[4-(4-Chlorophenoxy)-2-butyn-1-yl]isopropylamine oxalate
CID 2961051
Ici 215001
CID 164451
1-(3-Phenoxypropyl)pyrrolidine oxalate
CID 2841432
3-{Methyl-[3-(4-phenoxy-phenoxy)-propyl]-amino}-propionic acid
CID 11823669
Ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate
CID 15578573
N-{2-[2-(2-fluorophenoxy)ethoxy]ethyl}-2-propanamine oxalate
CID 2869880
1-{2-[2-(4-Ethoxyphenoxy)ethoxy]ethyl}pyrrolidine oxalate
CID 2922327

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid?
The IUPAC name of 4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid (CID 2944719) is 4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid.
What is the SMILES notation for 4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid?
The canonical SMILES for 4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid is COCCCNCC#CCOc1ccc(OC)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid?
The InChIKey is GWNBEHUPOAGKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.C2H2O4/c1-17-12-5-11-16-10-3-4-13-19-15-8-6-14(18-2)7-9-15;3-1(4)2(5)6/h6-9,16H,5,10-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid?
4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid has a molecular weight of 353.37 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenoxy)-N-(3-methoxypropyl)but-2-yn-1-amine;oxalic acid is sourced from PubChem (CID 2944719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).