2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid

C14H19NO3 — CID 61341396

IUPAC2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid
SMILESC=CCNC(C)(C(=O)O)c1cc(C)ccc1OC
InChIInChI=1S/C14H19NO3/c1-5-8-15-14(3,13(16)17)11-9-10(2)6-7-12(11)18-4/h5-7,9,15H,1,8H2,2-4H3,(H,16,17)
InChIKeyBGOVKKAWZVTOQQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.08
Rot. Bonds6

About 2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid

2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid (PubChem CID 61341396) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid
PubChem CID61341396
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid
SMILESC=CCNC(C)(C(=O)O)c1cc(C)ccc1OC
InChIInChI=1S/C14H19NO3/c1-5-8-15-14(3,13(16)17)11-9-10(2)6-7-12(11)18-4/h5-7,9,15H,1,8H2,2-4H3,(H,16,17)
InChIKeyBGOVKKAWZVTOQQ-UHFFFAOYSA-N
XLogP2.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-2-(2-methoxy-5-methylphenyl)propanoic acid
CID 43753817
methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate
CID 55062919
2-[2-(dimethylamino)ethylamino]-2-(2-methoxy-5-methylphenyl)propanamide
CID 60992003
methyl 2-(2-fluoro-6-methoxyphenyl)-2-(prop-2-enylamino)propanoate
CID 113388820
2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341410
ethyl 2-(cyclopropylamino)-2-(2-methoxy-5-methylphenyl)propanoate
CID 60796294
ethyl 2-(butan-2-ylamino)-2-(2-methoxy-5-methylphenyl)propanoate
CID 61025042
2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341232
methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate
CID 82967568
2-(cyclohexylamino)-2-(2-methoxy-5-methylphenyl)propanamide
CID 60998168
2-fluoro-3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoic acid
CID 79366441
2-(5-fluoro-2-methoxyphenyl)-2-hydrazinylpropanoic acid
CID 82128315

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid (CID 61341396) is 2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid is C=CCNC(C)(C(=O)O)c1cc(C)ccc1OC.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid?
The InChIKey is BGOVKKAWZVTOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-8-15-14(3,13(16)17)11-9-10(2)6-7-12(11)18-4/h5-7,9,15H,1,8H2,2-4H3,(H,16,17).
What are the key properties of 2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid?
2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid is sourced from PubChem (CID 61341396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).