3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid

C14H19NO3 — CID 54533769

IUPAC3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid
SMILESCCCCCOc1cc(C=CC(=O)O)ccc1N
InChIInChI=1S/C14H19NO3/c1-2-3-4-9-18-13-10-11(5-7-12(13)15)6-8-14(16)17/h5-8,10H,2-4,9,15H2,1H3,(H,16,17)
InChIKeyYYJJFGQGGHUEQL-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.94
Rot. Bonds7

About 3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid

3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid (PubChem CID 54533769) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid
PubChem CID54533769
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid
SMILESCCCCCOc1cc(C=CC(=O)O)ccc1N
InChIInChI=1S/C14H19NO3/c1-2-3-4-9-18-13-10-11(5-7-12(13)15)6-8-14(16)17/h5-8,10H,2-4,9,15H2,1H3,(H,16,17)
InChIKeyYYJJFGQGGHUEQL-UHFFFAOYSA-N
XLogP2.94
TPSA72.55 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 ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 22024909
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
CID 82152615
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid
CID 59467294
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid (CID 54533769) is 3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid is CCCCCOc1cc(C=CC(=O)O)ccc1N.
What is the InChIKey of 3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid?
The InChIKey is YYJJFGQGGHUEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-3-4-9-18-13-10-11(5-7-12(13)15)6-8-14(16)17/h5-8,10H,2-4,9,15H2,1H3,(H,16,17).
What are the key properties of 3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid?
3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 54533769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).