methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate

C15H19NO3 — CID 170470382

IUPACmethyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(OCCN(C)C)cc1
InChIInChI=1S/C15H19NO3/c1-16(2)11-12-19-14-9-7-13(8-10-14)5-4-6-15(17)18-3/h7-10H,6,11-12H2,1-3H3
InChIKeyCJMMBOAETYBYFR-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.54
Rot. Bonds5

About methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate

methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate (PubChem CID 170470382) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate
PubChem CID170470382
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(OCCN(C)C)cc1
InChIInChI=1S/C15H19NO3/c1-16(2)11-12-19-14-9-7-13(8-10-14)5-4-6-15(17)18-3/h7-10H,6,11-12H2,1-3H3
InChIKeyCJMMBOAETYBYFR-UHFFFAOYSA-N
XLogP1.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynamide
CID 170473957
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethynyl]phenyl]methanol
CID 171661609
methyl 3-[2-(4-methoxyphenoxy)ethyl-methylamino]propanoate
CID 60654331
4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid
CID 170470401
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
3-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 54970283
4-[2-(dimethylamino)ethoxy]-N-ethylbenzamide
CID 110465146
2-cyano-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]acetamide
CID 20993633
methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate
CID 170469221
methyl 3-[2-methoxyethyl-[2-(4-methylphenoxy)ethyl]amino]propanoate
CID 78958910

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate?
The IUPAC name of methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate (CID 170470382) is methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate?
The canonical SMILES for methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate is COC(=O)CC#Cc1ccc(OCCN(C)C)cc1.
What is the InChIKey of methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate?
The InChIKey is CJMMBOAETYBYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-16(2)11-12-19-14-9-7-13(8-10-14)5-4-6-15(17)18-3/h7-10H,6,11-12H2,1-3H3.
What are the key properties of methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate?
methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate has a molecular weight of 261.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate is sourced from PubChem (CID 170470382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).