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

C12H15NO2 — CID 21163444

IUPAC3-[4-(prop-2-enylamino)phenyl]propanoic acid
SMILESC=CCNc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H15NO2/c1-2-9-13-11-6-3-10(4-7-11)5-8-12(14)15/h2-4,6-7,13H,1,5,8-9H2,(H,14,15)
InChIKeyRVUMAHOQCFFRQM-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.30
Rot. Bonds6

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

3-[4-(prop-2-enylamino)phenyl]propanoic acid (PubChem CID 21163444) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-[4-(prop-2-enylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(prop-2-enylamino)phenyl]propanoic acid
PubChem CID21163444
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-[4-(prop-2-enylamino)phenyl]propanoic acid
SMILESC=CCNc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H15NO2/c1-2-9-13-11-6-3-10(4-7-11)5-8-12(14)15/h2-4,6-7,13H,1,5,8-9H2,(H,14,15)
InChIKeyRVUMAHOQCFFRQM-UHFFFAOYSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
N,4-bis(prop-2-enyl)aniline
CID 68976817
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886
1-[4-(prop-2-enylamino)phenyl]ethanone
CID 21163521
4-(2-carboxyethyl)phenolate
CID 101364536
3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
3-[4-(prop-2-ynoylamino)phenyl]propanoic acid
CID 115339396
3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid
CID 91109497
3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid
CID 119252351
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
3-[4-(sulfamoylamino)phenyl]propanoic acid
CID 114959005

Frequently Asked Questions

What is the IUPAC name of 3-[4-(prop-2-enylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(prop-2-enylamino)phenyl]propanoic acid (CID 21163444) is 3-[4-(prop-2-enylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(prop-2-enylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(prop-2-enylamino)phenyl]propanoic acid is C=CCNc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(prop-2-enylamino)phenyl]propanoic acid?
The InChIKey is RVUMAHOQCFFRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-9-13-11-6-3-10(4-7-11)5-8-12(14)15/h2-4,6-7,13H,1,5,8-9H2,(H,14,15).
What are the key properties of 3-[4-(prop-2-enylamino)phenyl]propanoic acid?
3-[4-(prop-2-enylamino)phenyl]propanoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(prop-2-enylamino)phenyl]propanoic acid is sourced from PubChem (CID 21163444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).