(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid

C14H19NO3 — CID 94233033

IUPAC(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESCCN(C)CCOc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-3-15(2)9-10-18-13-6-4-5-12(11-13)7-8-14(16)17/h4-8,11H,3,9-10H2,1-2H3,(H,16,17)/b8-7+
InChIKeyMXVULGDPZVYCED-BQYQJAHWSA-N
MW249.31 g/mol
LogP2.11
Rot. Bonds7

About (E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid

(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid (PubChem CID 94233033) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
PubChem CID94233033
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESCCN(C)CCOc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-3-15(2)9-10-18-13-6-4-5-12(11-13)7-8-14(16)17/h4-8,11H,3,9-10H2,1-2H3,(H,16,17)/b8-7+
InChIKeyMXVULGDPZVYCED-BQYQJAHWSA-N
XLogP2.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.11
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

(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 81038271
(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
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76909405
3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908294
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908202
(E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 39102843
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid (CID 94233033) is (E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid is CCN(C)CCOc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is MXVULGDPZVYCED-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-15(2)9-10-18-13-6-4-5-12(11-13)7-8-14(16)17/h4-8,11H,3,9-10H2,1-2H3,(H,16,17)/b8-7+.
What are the key properties of (E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 94233033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).