(E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid

C12H14ClNO2 — CID 43263629

IUPAC(E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(C)c1cccc(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C12H14ClNO2/c1-3-14(2)11-6-4-5-10(13)9(11)7-8-12(15)16/h4-8H,3H2,1-2H3,(H,15,16)/b8-7+
InChIKeyQNCNMJIXPGMMTR-BQYQJAHWSA-N
MW239.70 g/mol
LogP2.89
Rot. Bonds4

About (E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid

(E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid (PubChem CID 43263629) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
PubChem CID43263629
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(C)c1cccc(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C12H14ClNO2/c1-3-14(2)11-6-4-5-10(13)9(11)7-8-12(15)16/h4-8H,3H2,1-2H3,(H,15,16)/b8-7+
InChIKeyQNCNMJIXPGMMTR-BQYQJAHWSA-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'}

Analyze (E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 113277033
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
2-(2-carboxyethenyl)-3-chlorobenzoic acid
CID 169460610
(E)-3-[2-chloro-6-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321231
3-(2-chloro-6-nitrophenyl)prop-2-enoic acid
CID 53401627
(E)-3-[3-chloro-2-[methyl(2-methylprop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 114069723
3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid
CID 76903787
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
CID 114321169
(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
CID 82928444
(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid (CID 43263629) is (E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid is CCN(C)c1cccc(Cl)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is QNCNMJIXPGMMTR-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-3-14(2)11-6-4-5-10(13)9(11)7-8-12(15)16/h4-8H,3H2,1-2H3,(H,15,16)/b8-7+.
What are the key properties of (E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-6-[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-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43263629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).