(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid

C13H16ClNO2 — CID 81155438

IUPAC(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
SMILESCCN(CC)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-3-15(4-2)12-7-5-10(9-11(12)14)6-8-13(16)17/h5-9H,3-4H2,1-2H3,(H,16,17)/b8-6+
InChIKeyJUMFZFZVLMZORK-SOFGYWHQSA-N
MW253.73 g/mol
LogP3.28
Rot. Bonds5

About (E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid (PubChem CID 81155438) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
PubChem CID81155438
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
SMILESCCN(CC)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-3-15(4-2)12-7-5-10(9-11(12)14)6-8-13(16)17/h5-9H,3-4H2,1-2H3,(H,16,17)/b8-6+
InChIKeyJUMFZFZVLMZORK-SOFGYWHQSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
CID 81151940
(E)-3-[3-chloro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339648
(E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 114062954
3-[3-chloro-4-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907150
(E)-3-[3-chloro-4-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916927
3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid
CID 76936219
(E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 81155229
(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
CID 102995308
(E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
CID 81151736
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 70186302
(E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid
CID 81151186

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid (CID 81155438) is (E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid is CCN(CC)c1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid?
The InChIKey is JUMFZFZVLMZORK-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-3-15(4-2)12-7-5-10(9-11(12)14)6-8-13(16)17/h5-9H,3-4H2,1-2H3,(H,16,17)/b8-6+.
What are the key properties of (E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid has a molecular weight of 253.73 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 81155438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).