(E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid

C13H17NO2 — CID 115237246

IUPAC(E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid
SMILESCc1ccc(CCNC/C=C/C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-11-4-6-12(7-5-11)8-10-14-9-2-3-13(15)16/h2-7,14H,8-10H2,1H3,(H,15,16)/b3-2+
InChIKeyLDTDAIFULDKSBG-NSCUHMNNSA-N
MW219.28 g/mol
LogP1.77
Rot. Bonds6

About (E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid

(E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid (PubChem CID 115237246) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid
PubChem CID115237246
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid
SMILESCc1ccc(CCNC/C=C/C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-11-4-6-12(7-5-11)8-10-14-9-2-3-13(15)16/h2-7,14H,8-10H2,1H3,(H,15,16)/b3-2+
InChIKeyLDTDAIFULDKSBG-NSCUHMNNSA-N
XLogP1.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.77
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'}

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Related Compounds

N-Phenethylmaleamic acid
CID 1551727
(2E)-4-(benzylamino)-4-oxobut-2-enoic acid
CID 716464
(E)-4-(3,3-diphenylpropylamino)-4-oxobut-2-enoic acid
CID 1865153
(2E)-4-[(4-methylbenzyl)amino]-4-oxobut-2-enoic acid
CID 711934
N-Benzylmaleamic acid
CID 1549764
3-Benzylcarbamoyl-2-methyl-acrylic acid
CID 781881
4-Oxo-4-[(3-phenylpropyl)amino]-2-butenoic acid
CID 2167075
(Z)-4-[(2-methylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 1820322
(E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802205
(Z)-4-oxo-4-(phenethylamino)but-2-enoic acid
CID 1556809
CB 2201
CID 6444786
Benzeneethanamine, 4-butyl-N,alpha-dimethyl-, (E)-2-butenedioate (1:1)
CID 6445249

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid (CID 115237246) is (E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid is Cc1ccc(CCNC/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid?
The InChIKey is LDTDAIFULDKSBG-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H17NO2/c1-11-4-6-12(7-5-11)8-10-14-9-2-3-13(15)16/h2-7,14H,8-10H2,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid?
(E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 115237246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).