ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride

C13H16ClNO2 — CID 140968194

IUPACethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride
SMILESCCOC(=O)C=CC=Cc1ccc(N)cc1.Cl
InChIInChI=1S/C13H15NO2.ClH/c1-2-16-13(15)6-4-3-5-11-7-9-12(14)10-8-11;/h3-10H,2,14H2,1H3;1H
InChIKeyNEOMOZAKAZOGPK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.82
Rot. Bonds4

About ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride

ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride (PubChem CID 140968194) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride
PubChem CID140968194
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nameethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride
SMILESCCOC(=O)C=CC=Cc1ccc(N)cc1.Cl
InChIInChI=1S/C13H15NO2.ClH/c1-2-16-13(15)6-4-3-5-11-7-9-12(14)10-8-11;/h3-10H,2,14H2,1H3;1H
InChIKeyNEOMOZAKAZOGPK-UHFFFAOYSA-N
XLogP2.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
propyl 3-(4-aminophenyl)prop-2-enoate
CID 154395217
diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
CID 168973637
(3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one
CID 6065980
ethyl 5-[4-(undec-10-enylamino)phenyl]penta-2,4-dienoate
CID 54246822
CID 11371089
CID 11371089
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
4-[(1E,3E)-4-[4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]phenyl]buta-1,3-dienyl]aniline
CID 18428969
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl (2E,4E)-5-(2-methoxyphenyl)penta-2,4-dienoate
CID 87212228
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride?
The IUPAC name of ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride (CID 140968194) is ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride.
What is the SMILES notation for ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride?
The canonical SMILES for ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride is CCOC(=O)C=CC=Cc1ccc(N)cc1.Cl.
What is the InChIKey of ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride?
The InChIKey is NEOMOZAKAZOGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.ClH/c1-2-16-13(15)6-4-3-5-11-7-9-12(14)10-8-11;/h3-10H,2,14H2,1H3;1H.
What are the key properties of ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride?
ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride is sourced from PubChem (CID 140968194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).