(E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid

C15H21NO3 — CID 115237281

IUPAC(E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid
SMILESCCc1ccc(OC)c(CCNC/C=C/C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-3-12-6-7-14(19-2)13(11-12)8-10-16-9-4-5-15(17)18/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)/b5-4+
InChIKeyQTIANKFXZLCNOZ-SNAWJCMRSA-N
MW263.34 g/mol
LogP2.03
Rot. Bonds8

About (E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid

(E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid (PubChem CID 115237281) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid
PubChem CID115237281
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid
SMILESCCc1ccc(OC)c(CCNC/C=C/C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-3-12-6-7-14(19-2)13(11-12)8-10-16-9-4-5-15(17)18/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)/b5-4+
InChIKeyQTIANKFXZLCNOZ-SNAWJCMRSA-N
XLogP2.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]butan-2-one
CID 115235918
methyl N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamate
CID 110788778
N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride
CID 115194910
N-ethyl-N'-[2-(5-ethyl-2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115206001
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine
CID 115258035
N-[2-(5-ethyl-2-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 110788777
(E)-4-(5-ethyl-2-methoxyphenyl)-4-(methylamino)but-2-enoic acid
CID 116956314
3-(5-ethyl-2-methoxyphenyl)propan-1-ol
CID 94680036
2-[2-(5-ethyl-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 115005474
[1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropyl]methanol
CID 115243653
2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid
CID 116866222

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid (CID 115237281) is (E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid is CCc1ccc(OC)c(CCNC/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid?
The InChIKey is QTIANKFXZLCNOZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-12-6-7-14(19-2)13(11-12)8-10-16-9-4-5-15(17)18/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)/b5-4+.
What are the key properties of (E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid?
(E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 115237281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).