4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid

C16H19NO6 — CID 2943862

IUPAC4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid
SMILESC=CCNCC#CCOc1ccc(OC)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H17NO2.C2H2O4/c1-3-10-15-11-4-5-12-17-14-8-6-13(16-2)7-9-14;3-1(4)2(5)6/h3,6-9,15H,1,10-12H2,2H3;(H,3,4)(H,5,6)
InChIKeyZVONLCYLRAUCGY-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.01
Rot. Bonds6

About 4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid

4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid (PubChem CID 2943862) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid
PubChem CID2943862
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid
SMILESC=CCNCC#CCOc1ccc(OC)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H17NO2.C2H2O4/c1-3-10-15-11-4-5-12-17-14-8-6-13(16-2)7-9-14;3-1(4)2(5)6/h3,6-9,15H,1,10-12H2,2H3;(H,3,4)(H,5,6)
InChIKeyZVONLCYLRAUCGY-UHFFFAOYSA-N
XLogP1.01
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.01
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-(2-(((2R)-2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)acetic acid
CID 6604779
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
Ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate
CID 15578573
(2-Methoxyethyl)[4-(4-methoxyphenoxy)-2-butyn-1-yl]amine
CID 2194708
N-{2-[2-(2-fluorophenoxy)ethoxy]ethyl}-2-propanamine oxalate
CID 2869880
1-{2-[2-(4-Ethoxyphenoxy)ethoxy]ethyl}pyrrolidine oxalate
CID 2922327
1-[2-(4-Ethoxyphenoxy)ethyl]piperidine oxalate
CID 2922768
4-{2-[2-(4-Ethoxyphenoxy)ethoxy]ethyl}morpholine oxalate
CID 2923074
N-[4-(4-ethoxyphenoxy)butyl]-2-propen-1-amine oxalate
CID 2923530
N-allyl-N-(2-phenoxyethyl)-2-propen-1-amine oxalate
CID 2923596

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid?
The IUPAC name of 4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid (CID 2943862) is 4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid.
What is the SMILES notation for 4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid?
The canonical SMILES for 4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid is C=CCNCC#CCOc1ccc(OC)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid?
The InChIKey is ZVONLCYLRAUCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2.C2H2O4/c1-3-10-15-11-4-5-12-17-14-8-6-13(16-2)7-9-14;3-1(4)2(5)6/h3,6-9,15H,1,10-12H2,2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid?
4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid has a molecular weight of 321.33 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenoxy)-N-prop-2-enylbut-2-yn-1-amine;oxalic acid is sourced from PubChem (CID 2943862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).