3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid

C15H21NO3 — CID 82327972

IUPAC3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)CCc1ccc(OC)cc1
InChIInChI=1S/C15H21NO3/c1-3-10-16(12-9-15(17)18)11-8-13-4-6-14(19-2)7-5-13/h3-7H,1,8-12H2,2H3,(H,17,18)
InChIKeyXDJBRJGDCIISKY-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.20
Rot. Bonds9

About 3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid

3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid (PubChem CID 82327972) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid
PubChem CID82327972
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)CCc1ccc(OC)cc1
InChIInChI=1S/C15H21NO3/c1-3-10-16(12-9-15(17)18)11-8-13-4-6-14(19-2)7-5-13/h3-7H,1,8-12H2,2H3,(H,17,18)
InChIKeyXDJBRJGDCIISKY-UHFFFAOYSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]ethanol
CID 115631911
3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid
CID 119135562
3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid
CID 82328947
ethyl 2-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]acetate
CID 78977811
3-[3-(4-methoxyphenyl)propyl-methylamino]propanoic acid
CID 19776427
3-(4-methoxyphenyl)-N-phenyl-N-prop-2-enylpropanamide
CID 52564357
4-[2-[2-(3-methoxyphenyl)ethyl-prop-2-enylamino]ethyl]phenol
CID 122589914
3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 82330132
3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid
CID 82317570
3-[(4-methoxyphenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108868165
4-[2-[4-(4-methoxyphenoxy)phenyl]ethylamino]-4-oxobutanoic acid
CID 20991677
3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid
CID 95507626

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid (CID 82327972) is 3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)CCc1ccc(OC)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid?
The InChIKey is XDJBRJGDCIISKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-10-16(12-9-15(17)18)11-8-13-4-6-14(19-2)7-5-13/h3-7H,1,8-12H2,2H3,(H,17,18).
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid?
3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82327972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).