2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid

C12H13Cl2NO2 — CID 103233973

IUPAC2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2NO2/c1-7(12(16)17)6-15-8(2)10-4-3-9(13)5-11(10)14/h3-5,8,15H,1,6H2,2H3,(H,16,17)
InChIKeyZENQYGJELRUNKL-UHFFFAOYSA-N
MW274.15 g/mol
LogP3.28
Rot. Bonds5

About 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid

2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid (PubChem CID 103233973) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid
PubChem CID103233973
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2NO2/c1-7(12(16)17)6-15-8(2)10-4-3-9(13)5-11(10)14/h3-5,8,15H,1,6H2,2H3,(H,16,17)
InChIKeyZENQYGJELRUNKL-UHFFFAOYSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid
CID 103260158
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 26602537
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 8897863
2,3-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]prop-2-en-1-amine
CID 79167721
N-(2-chlorophenyl)-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253950
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(2-methylpropylcarbamoyl)acetamide
CID 9253724
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9254112
(1S)-N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 11738554
(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]propan-2-ol
CID 93082094
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]acetamide
CID 9253824
N-(benzylcarbamoyl)-2-[1-(2,4-dichlorophenyl)ethylamino]acetamide
CID 4828683
3-[1-(2,4-dichlorophenyl)ethylamino]-N-methylpropanamide
CID 55025461

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid (CID 103233973) is 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid is C=C(CNC(C)c1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid?
The InChIKey is ZENQYGJELRUNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-7(12(16)17)6-15-8(2)10-4-3-9(13)5-11(10)14/h3-5,8,15H,1,6H2,2H3,(H,16,17).
What are the key properties of 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid?
2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid has a molecular weight of 274.15 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103233973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).