(E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid

C12H15NO2 — CID 103256398

IUPAC(E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid
SMILESCc1ccccc1CCN/C=C/C(=O)O
InChIInChI=1S/C12H15NO2/c1-10-4-2-3-5-11(10)6-8-13-9-7-12(14)15/h2-5,7,9,13H,6,8H2,1H3,(H,14,15)/b9-7+
InChIKeyMBRHZFXQWKWKIT-VQHVLOKHSA-N
MW205.26 g/mol
LogP1.73
Rot. Bonds5

About (E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid

(E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid (PubChem CID 103256398) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid
PubChem CID103256398
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid
SMILESCc1ccccc1CCN/C=C/C(=O)O
InChIInChI=1S/C12H15NO2/c1-10-4-2-3-5-11(10)6-8-13-9-7-12(14)15/h2-5,7,9,13H,6,8H2,1H3,(H,14,15)/b9-7+
InChIKeyMBRHZFXQWKWKIT-VQHVLOKHSA-N
XLogP1.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[2-(2-methylphenyl)ethylamino]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

5-[2-(2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 78911171
N-methyl-2-(2-methylphenyl)ethanamine;toluene
CID 142152670
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
3-(2-methylphenyl)propanal
CID 15191870
(2R)-2-chloro-N-[2-(2-methylphenyl)ethyl]propanamide
CID 51921905
(E)-3-(2-pyridin-4-ylethylamino)prop-2-enoic acid
CID 103239978
N-[2-(2-methylphenyl)ethyl]-5-phenylpentanamide
CID 118398399
5-[2-(2-methylphenyl)ethylamino]pentanoic acid
CID 103256373
2-(2-methylphenyl)acetic acid
CID 67440217
2-methyl-N-[2-(2-methylphenyl)ethyl]-2-phenylpropanamide
CID 46531773
2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid
CID 115220894
3-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817877

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid (CID 103256398) is (E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid is Cc1ccccc1CCN/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid?
The InChIKey is MBRHZFXQWKWKIT-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H15NO2/c1-10-4-2-3-5-11(10)6-8-13-9-7-12(14)15/h2-5,7,9,13H,6,8H2,1H3,(H,14,15)/b9-7+.
What are the key properties of (E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid?
(E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid has a molecular weight of 205.26 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid is sourced from PubChem (CID 103256398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).