2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid

C14H19NO3 — CID 79285321

IUPAC2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(CC)c1ccccc1O
InChIInChI=1S/C14H19NO3/c1-3-9-15(10-14(17)18)12(4-2)11-7-5-6-8-13(11)16/h3,5-8,12,16H,1,4,9-10H2,2H3,(H,17,18)
InChIKeyPCCVHBFJDKRPFA-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.42
Rot. Bonds7

About 2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid

2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid (PubChem CID 79285321) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid
PubChem CID79285321
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(CC)c1ccccc1O
InChIInChI=1S/C14H19NO3/c1-3-9-15(10-14(17)18)12(4-2)11-7-5-6-8-13(11)16/h3,5-8,12,16H,1,4,9-10H2,2H3,(H,17,18)
InChIKeyPCCVHBFJDKRPFA-UHFFFAOYSA-N
XLogP2.42
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[prop-2-enyl(1-thiophen-2-ylpropyl)amino]acetic acid
CID 79284969
2-[N-[1-(2-hydroxyphenyl)propyl]anilino]acetic acid
CID 65056725
2-[ethyl-[1-(2-hydroxyphenyl)ethyl]amino]acetic acid
CID 65063433
2-[1-(2-hydroxyphenyl)ethyl-propylamino]acetic acid
CID 65064982
2-[2-methylpentan-3-yl(prop-2-enyl)amino]acetic acid
CID 79285638
2-[1-(furan-2-yl)propan-2-yl-prop-2-enylamino]acetic acid
CID 79285506
2-[1-aminoethyl(prop-2-enyl)amino]acetic acid
CID 87192330
2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid
CID 79284956
2-[1-methoxybutan-2-yl(prop-2-enyl)amino]acetic acid
CID 79285042
2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 65057446
2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid
CID 65067800
2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid
CID 104654114

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid (CID 79285321) is 2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(CC)c1ccccc1O.
What is the InChIKey of 2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid?
The InChIKey is PCCVHBFJDKRPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-9-15(10-14(17)18)12(4-2)11-7-5-6-8-13(11)16/h3,5-8,12,16H,1,4,9-10H2,2H3,(H,17,18).
What are the key properties of 2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid?
2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid has a molecular weight of 249.31 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79285321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).