ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate

C15H21NO2 — CID 170796522

IUPACethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate
SMILESCCNCc1cccc(C=CCC(=O)OCC)c1
InChIInChI=1S/C15H21NO2/c1-3-16-12-14-9-5-7-13(11-14)8-6-10-15(17)18-4-2/h5-9,11,16H,3-4,10,12H2,1-2H3
InChIKeyQJZAGRCNISDRTA-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.76
Rot. Bonds7

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

ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate (PubChem CID 170796522) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate
PubChem CID170796522
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate
SMILESCCNCc1cccc(C=CCC(=O)OCC)c1
InChIInChI=1S/C15H21NO2/c1-3-16-12-14-9-5-7-13(11-14)8-6-10-15(17)18-4-2/h5-9,11,16H,3-4,10,12H2,1-2H3
InChIKeyQJZAGRCNISDRTA-UHFFFAOYSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
CID 170797134
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
ethyl 4-(3-phenylmethoxyphenyl)but-3-enoate
CID 170797112
4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol
CID 170478713
3-(ethylaminomethyl)benzaldehyde
CID 90105279
tert-butyl N-[4-[3-(ethylaminomethyl)phenyl]but-3-enyl]carbamate
CID 170490850
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
ethyl 2-[(3-aminophenyl)methylamino]acetate
CID 22569795
ethyl 4-(6-amino-2-pyridinyl)but-3-enoate
CID 170795572
ethyl 4-(4-anilinophenyl)but-3-enoate
CID 170797083

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate?
The IUPAC name of ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate (CID 170796522) is ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate.
What is the SMILES notation for ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate?
The canonical SMILES for ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate is CCNCc1cccc(C=CCC(=O)OCC)c1.
What is the InChIKey of ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate?
The InChIKey is QJZAGRCNISDRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-16-12-14-9-5-7-13(11-14)8-6-10-15(17)18-4-2/h5-9,11,16H,3-4,10,12H2,1-2H3.
What are the key properties of ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate?
ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate has a molecular weight of 247.34 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate is sourced from PubChem (CID 170796522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).