(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

(E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid
CID 115237307
(E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid
CID 115237281
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
CID 80547563
(E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid
CID 115237295
N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17053119
(E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid
CID 103242149
N-[2-(4-methylphenyl)ethyl]but-2-enamide
CID 91331870
(E)-4-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]but-2-enoic acid
CID 115237403
N-[2-(4-methylphenyl)ethyl]acetamide;hydrochloride
CID 67025739
3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine
CID 115215788
2-[2-(4-chlorophenyl)ethylamino]-N-(4-methylphenyl)acetamide
CID 60647462
(E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 115177304

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).