ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate

C14H19NO2 — CID 170796162

IUPACethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(CCN)cc1
InChIInChI=1S/C14H19NO2/c1-2-17-14(16)5-3-4-12-6-8-13(9-7-12)10-11-15/h3-4,6-9H,2,5,10-11,15H2,1H3
InChIKeyVGXQRBBEVZCNHE-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.15
Rot. Bonds6

About ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate

ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate (PubChem CID 170796162) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate
PubChem CID170796162
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(CCN)cc1
InChIInChI=1S/C14H19NO2/c1-2-17-14(16)5-3-4-12-6-8-13(9-7-12)10-11-15/h3-4,6-9H,2,5,10-11,15H2,1H3
InChIKeyVGXQRBBEVZCNHE-UHFFFAOYSA-N
XLogP2.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid
CID 170796668
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
ethyl 4-(4-anilinophenyl)but-3-enoate
CID 170797083
tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
CID 170797047
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050
butyl (E)-4-(4-chlorophenyl)but-3-enoate
CID 122230464
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate
CID 170797033
ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate
CID 170796295

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate?
The IUPAC name of ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate (CID 170796162) is ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate.
What is the SMILES notation for ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate?
The canonical SMILES for ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate is CCOC(=O)CC=Cc1ccc(CCN)cc1.
What is the InChIKey of ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate?
The InChIKey is VGXQRBBEVZCNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-17-14(16)5-3-4-12-6-8-13(9-7-12)10-11-15/h3-4,6-9H,2,5,10-11,15H2,1H3.
What are the key properties of ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate?
ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate has a molecular weight of 233.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate is sourced from PubChem (CID 170796162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).