(E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid

C12H14ClNO2 — CID 103242505

IUPAC(E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid
SMILESCC(NC/C=C/C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO2/c1-9(14-7-3-6-12(15)16)10-4-2-5-11(13)8-10/h2-6,8-9,14H,7H2,1H3,(H,15,16)/b6-3+
InChIKeyMTFJBWXJQXZUAS-ZZXKWVIFSA-N
MW239.70 g/mol
LogP2.63
Rot. Bonds5

About (E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid

(E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid (PubChem CID 103242505) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid
PubChem CID103242505
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid
SMILESCC(NC/C=C/C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO2/c1-9(14-7-3-6-12(15)16)10-4-2-5-11(13)8-10/h2-6,8-9,14H,7H2,1H3,(H,15,16)/b6-3+
InChIKeyMTFJBWXJQXZUAS-ZZXKWVIFSA-N
XLogP2.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[1-(3-chlorophenyl)ethylamino]but-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

ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
CID 81372508
ethyl (E)-4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
CID 81372247
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine
CID 103578383
4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76905495
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine
CID 73335835
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-phenylacetamide
CID 9330859
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
N-[1-(3-chlorophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60640928
1-[1-(3-chlorophenyl)ethylamino]propan-2-ol
CID 43499317
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
CID 81366062
[1-(3-chlorophenyl)ethylamino]methanethiol
CID 88942824
2-acetamido-3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propanoic acid
CID 81372439

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid (CID 103242505) is (E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid is CC(NC/C=C/C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of (E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid?
The InChIKey is MTFJBWXJQXZUAS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-9(14-7-3-6-12(15)16)10-4-2-5-11(13)8-10/h2-6,8-9,14H,7H2,1H3,(H,15,16)/b6-3+.
What are the key properties of (E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid?
(E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid has a molecular weight of 239.70 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103242505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).