3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid

C16H24N2O3 — CID 76951172

IUPAC3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid
SMILESCN(C)CCN(C)CCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-17(2)10-11-18(3)12-13-21-15-7-4-14(5-8-15)6-9-16(19)20/h4-9H,10-13H2,1-3H3,(H,19,20)
InChIKeyRQXUJEYFVKZUJF-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.66
Rot. Bonds9

About 3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid

3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid (PubChem CID 76951172) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid
PubChem CID76951172
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid
SMILESCN(C)CCN(C)CCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-17(2)10-11-18(3)12-13-21-15-7-4-14(5-8-15)6-9-16(19)20/h4-9H,10-13H2,1-3H3,(H,19,20)
InChIKeyRQXUJEYFVKZUJF-UHFFFAOYSA-N
XLogP1.66
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
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-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76940124
3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76909195
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
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
(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
(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 81038271
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid (CID 76951172) is 3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid is CN(C)CCN(C)CCOc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is RQXUJEYFVKZUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-17(2)10-11-18(3)12-13-21-15-7-4-14(5-8-15)6-9-16(19)20/h4-9H,10-13H2,1-3H3,(H,19,20).
What are the key properties of 3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76951172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).