4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid

C16H23NO4 — CID 102536561

IUPAC4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid
SMILESC=CCOc1ccc(CNCCCC(=O)O)cc1OCC
InChIInChI=1S/C16H23NO4/c1-3-10-21-14-8-7-13(11-15(14)20-4-2)12-17-9-5-6-16(18)19/h3,7-8,11,17H,1,4-6,9-10,12H2,2H3,(H,18,19)
InChIKeyNSBYICGOBXXCBX-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.60
Rot. Bonds11

About 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid

4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid (PubChem CID 102536561) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid
PubChem CID102536561
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid
SMILESC=CCOc1ccc(CNCCCC(=O)O)cc1OCC
InChIInChI=1S/C16H23NO4/c1-3-10-21-14-8-7-13(11-15(14)20-4-2)12-17-9-5-6-16(18)19/h3,7-8,11,17H,1,4-6,9-10,12H2,2H3,(H,18,19)
InChIKeyNSBYICGOBXXCBX-UHFFFAOYSA-N
XLogP2.60
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 2959787
4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
CID 102536590
4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid
CID 115218613
6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid
CID 82364313
N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214631
5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid
CID 115219038
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
(2R)-1-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propan-2-ol
CID 7991496
1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17212068
ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
CID 64580647
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 6457782
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine
CID 4716850

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid (CID 102536561) is 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid is C=CCOc1ccc(CNCCCC(=O)O)cc1OCC.
What is the InChIKey of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid?
The InChIKey is NSBYICGOBXXCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-10-21-14-8-7-13(11-15(14)20-4-2)12-17-9-5-6-16(18)19/h3,7-8,11,17H,1,4-6,9-10,12H2,2H3,(H,18,19).
What are the key properties of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid?
4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 102536561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).