2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid

C13H14ClNO3 — CID 54901044

IUPAC2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C13H14ClNO3/c1-2-15(9-13(17)18)12(16)8-7-10-5-3-4-6-11(10)14/h3-8H,2,9H2,1H3,(H,17,18)/b8-7+
InChIKeyIKKNSCXXVBFHDL-BQYQJAHWSA-N
MW267.71 g/mol
LogP2.29
Rot. Bonds5

About 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid

2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid (PubChem CID 54901044) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid
PubChem CID54901044
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C13H14ClNO3/c1-2-15(9-13(17)18)12(16)8-7-10-5-3-4-6-11(10)14/h3-8H,2,9H2,1H3,(H,17,18)/b8-7+
InChIKeyIKKNSCXXVBFHDL-BQYQJAHWSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.29
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

2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61013143
3-(2-chlorophenyl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide
CID 4630618
(E)-3-(2-chlorophenyl)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 879942
ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 61013050
2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid
CID 77003345
3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide
CID 4508506
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901316
(E)-N-butyl-3-(2-chlorophenyl)-N-phenylprop-2-enamide
CID 17256732
2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930490
2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 76865238
(E)-3-(2-chlorophenyl)-N-cyclohexyl-N-ethylprop-2-enamide
CID 884483
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid (CID 54901044) is 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid?
The InChIKey is IKKNSCXXVBFHDL-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-2-15(9-13(17)18)12(16)8-7-10-5-3-4-6-11(10)14/h3-8H,2,9H2,1H3,(H,17,18)/b8-7+.
What are the key properties of 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid?
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid has a molecular weight of 267.71 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid is sourced from PubChem (CID 54901044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).