4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid

C8H15NO3 — CID 77075072

IUPAC4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid
SMILESCC(=CCN(C)CCO)C(=O)O
InChIInChI=1S/C8H15NO3/c1-7(8(11)12)3-4-9(2)5-6-10/h3,10H,4-6H2,1-2H3,(H,11,12)
InChIKeyIUDUHQARDBMVRJ-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.06
Rot. Bonds5

About 4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid

4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid (PubChem CID 77075072) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid
PubChem CID77075072
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid
SMILESCC(=CCN(C)CCO)C(=O)O
InChIInChI=1S/C8H15NO3/c1-7(8(11)12)3-4-9(2)5-6-10/h3,10H,4-6H2,1-2H3,(H,11,12)
InChIKeyIUDUHQARDBMVRJ-UHFFFAOYSA-N
XLogP-0.06
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[methyl(propyl)amino]but-2-enoic acid
CID 77076306
4-[2-(dimethylamino)ethyl-methylamino]-2-methylbut-2-enoic acid
CID 77074049
4-[ethyl(methyl)amino]-2-methylbut-2-enoic acid
CID 77075837
(Z)-4-[hydroxy(methyl)amino]-2-methylbut-2-enoic acid
CID 131276688
4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid
CID 77074510
acetic acid;2-[2-hydroxyethyl(methyl)amino]ethanol
CID 160580460
2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid
CID 77074395
(E)-4-[formyl(methyl)amino]-2-methylbut-2-enoic acid
CID 142813747
4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-methylbut-2-enoic acid
CID 77076316
4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid
CID 102863829
2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid
CID 77074518
(Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid
CID 102994735

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid (CID 77075072) is 4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid is CC(=CCN(C)CCO)C(=O)O.
What is the InChIKey of 4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid?
The InChIKey is IUDUHQARDBMVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-7(8(11)12)3-4-9(2)5-6-10/h3,10H,4-6H2,1-2H3,(H,11,12).
What are the key properties of 4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid?
4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid has a molecular weight of 173.21 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 77075072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).