3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid

C17H25NO3 — CID 76908294

IUPAC3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESCC(C)C(C)N(C)CCOc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-13(2)14(3)18(4)10-11-21-16-7-5-6-15(12-16)8-9-17(19)20/h5-9,12-14H,10-11H2,1-4H3,(H,19,20)
InChIKeyOJYQLDMKDNWSSO-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.14
Rot. Bonds8

About 3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid

3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid (PubChem CID 76908294) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid
PubChem CID76908294
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESCC(C)C(C)N(C)CCOc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-13(2)14(3)18(4)10-11-21-16-7-5-6-15(12-16)8-9-17(19)20/h5-9,12-14H,10-11H2,1-4H3,(H,19,20)
InChIKeyOJYQLDMKDNWSSO-UHFFFAOYSA-N
XLogP3.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.14
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-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76909405
3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908202
(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-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
(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
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid (CID 76908294) is 3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid is CC(C)C(C)N(C)CCOc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is OJYQLDMKDNWSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(2)14(3)18(4)10-11-21-16-7-5-6-15(12-16)8-9-17(19)20/h5-9,12-14H,10-11H2,1-4H3,(H,19,20).
What are the key properties of 3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid?
3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).