3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid

C17H23NO3 — CID 76908202

IUPAC3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESCC(C1CC1)N(C)CCOc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C17H23NO3/c1-13(15-7-8-15)18(2)10-11-21-16-5-3-4-14(12-16)6-9-17(19)20/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,19,20)
InChIKeyITZPERJHZUSFKR-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.89
Rot. Bonds8

About 3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid

3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid (PubChem CID 76908202) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
PubChem CID76908202
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESCC(C1CC1)N(C)CCOc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C17H23NO3/c1-13(15-7-8-15)18(2)10-11-21-16-5-3-4-14(12-16)6-9-17(19)20/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,19,20)
InChIKeyITZPERJHZUSFKR-UHFFFAOYSA-N
XLogP2.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908294
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76909405
(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 81038271
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid (CID 76908202) is 3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid is CC(C1CC1)N(C)CCOc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is ITZPERJHZUSFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13(15-7-8-15)18(2)10-11-21-16-5-3-4-14(12-16)6-9-17(19)20/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).