(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid

C12H14ClNO2 — CID 114858104

IUPAC(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(C)c1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C12H14ClNO2/c1-3-14(2)11-6-5-10(13)8-9(11)4-7-12(15)16/h4-8H,3H2,1-2H3,(H,15,16)/b7-4+
InChIKeyQJMREFFKTPKDDJ-QPJJXVBHSA-N
MW239.70 g/mol
LogP2.89
Rot. Bonds4

About (E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid (PubChem CID 114858104) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
PubChem CID114858104
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(C)c1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C12H14ClNO2/c1-3-14(2)11-6-5-10(13)8-9(11)4-7-12(15)16/h4-8H,3H2,1-2H3,(H,15,16)/b7-4+
InChIKeyQJMREFFKTPKDDJ-QPJJXVBHSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858111
(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114858301
(E)-3-[5-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858150
(E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858254
(E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid
CID 114858284
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858686
(E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43263629
(E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid
CID 114858348
(E)-3-[4-chloro-2-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858060

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid (CID 114858104) is (E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid is CCN(C)c1ccc(Cl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is QJMREFFKTPKDDJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-3-14(2)11-6-5-10(13)8-9(11)4-7-12(15)16/h4-8H,3H2,1-2H3,(H,15,16)/b7-4+.
What are the key properties of (E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 239.70 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).