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

C17H25NO3 — CID 76908220

IUPAC3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCCN(Cc1ccc(OC)c(C=CC(=O)O)c1)CC(C)C
InChIInChI=1S/C17H25NO3/c1-5-18(11-13(2)3)12-14-6-8-16(21-4)15(10-14)7-9-17(19)20/h6-10,13H,5,11-12H2,1-4H3,(H,19,20)
InChIKeyRLWJBCZVWLPTHG-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.27
Rot. Bonds8

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

3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 76908220) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
PubChem CID76908220
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCCN(Cc1ccc(OC)c(C=CC(=O)O)c1)CC(C)C
InChIInChI=1S/C17H25NO3/c1-5-18(11-13(2)3)12-14-6-8-16(21-4)15(10-14)7-9-17(19)20/h6-10,13H,5,11-12H2,1-4H3,(H,19,20)
InChIKeyRLWJBCZVWLPTHG-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
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-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908406
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 54974781
(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76910828
3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 76908889
(E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115987097
4-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenol
CID 82977222
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 103489617
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 65340694
5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
CID 79480968
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
(E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 109375424

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid (CID 76908220) is 3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid is CCN(Cc1ccc(OC)c(C=CC(=O)O)c1)CC(C)C.
What is the InChIKey of 3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is RLWJBCZVWLPTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-18(11-13(2)3)12-14-6-8-16(21-4)15(10-14)7-9-17(19)20/h6-10,13H,5,11-12H2,1-4H3,(H,19,20).
What are the key properties of 3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid?
3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 76908220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).