3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid

C14H19NO3 — CID 54974781

IUPAC3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCCN(C)Cc1ccc(OC)c(C=CC(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-4-15(2)10-11-5-7-13(18-3)12(9-11)6-8-14(16)17/h5-9H,4,10H2,1-3H3,(H,16,17)
InChIKeyGRDAJGRDINHMQY-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.24
Rot. Bonds6

About 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid

3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 54974781) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
PubChem CID54974781
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCCN(C)Cc1ccc(OC)c(C=CC(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-4-15(2)10-11-5-7-13(18-3)12(9-11)6-8-14(16)17/h5-9H,4,10H2,1-3H3,(H,16,17)
InChIKeyGRDAJGRDINHMQY-UHFFFAOYSA-N
XLogP2.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.24
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-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
(E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115987097
3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908406
3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76908220
3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76910828
3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 54974830
N-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid
CID 143545292
(E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375495
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 103489617
3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 76908889
(E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170500047
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid (CID 54974781) is 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid is CCN(C)Cc1ccc(OC)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is GRDAJGRDINHMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-15(2)10-11-5-7-13(18-3)12(9-11)6-8-14(16)17/h5-9H,4,10H2,1-3H3,(H,16,17).
What are the key properties of 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid?
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 54974781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).