3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid

C15H21NO4 — CID 76940124

IUPAC3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESCC(O)CN(C)CCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-12(17)11-16(2)9-10-20-14-6-3-13(4-7-14)5-8-15(18)19/h3-8,12,17H,9-11H2,1-2H3,(H,18,19)
InChIKeyUWKKFVMTAMUDBQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.48
Rot. Bonds8

About 3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid

3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid (PubChem CID 76940124) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
PubChem CID76940124
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESCC(O)CN(C)CCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-12(17)11-16(2)9-10-20-14-6-3-13(4-7-14)5-8-15(18)19/h3-8,12,17H,9-11H2,1-2H3,(H,18,19)
InChIKeyUWKKFVMTAMUDBQ-UHFFFAOYSA-N
XLogP1.48
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid
CID 76951172
3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76909195
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzohydrazide
CID 55214410
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid
CID 67256167
(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20988505
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid (CID 76940124) is 3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid is CC(O)CN(C)CCOc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is UWKKFVMTAMUDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-12(17)11-16(2)9-10-20-14-6-3-13(4-7-14)5-8-15(18)19/h3-8,12,17H,9-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76940124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).