4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid

C8H15NO3 — CID 77005874

IUPAC4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)CCO
InChIInChI=1S/C8H15NO3/c1-7(5-8(11)12)6-9(2)3-4-10/h5,10H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyCILRAELTCZHUPW-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.06
Rot. Bonds5

About 4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid

4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid (PubChem CID 77005874) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid
PubChem CID77005874
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)CCO
InChIInChI=1S/C8H15NO3/c1-7(5-8(11)12)6-9(2)3-4-10/h5,10H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyCILRAELTCZHUPW-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

4-[2,2-Difluoroethyl(2-hydroxyethyl)amino]-2-methylbut-2-enoic acid
CID 107480772
4-[2,2-Difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
CID 107480861
4-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbut-2-enoic acid
CID 107480878
4-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
CID 107480940
(E)-4-((2-methoxyethyl)(methyl)amino)but-2-enoic acid
CID 21697328
4-[Bis(2-hydroxyethyl)amino]but-2-enoic acid
CID 57181012
4-[2-Methoxyethyl(methyl)amino]but-2-enoic acid
CID 57260667
(E)-4-[2-hydroxyethyl(methyl)amino]but-2-enoic acid
CID 62343318
(E)-4-[bis(2-hydroxyethyl)amino]but-2-enoic acid
CID 62343727
4-[2-Hydroxyethyl(methyl)amino]but-2-enoic acid
CID 76940906
4-[Bis(2-hydroxyethyl)amino]-2-methylbut-2-enoic acid
CID 77075179
(E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid
CID 87444574

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid (CID 77005874) is 4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN(C)CCO.
What is the InChIKey of 4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid?
The InChIKey is CILRAELTCZHUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-7(5-8(11)12)6-9(2)3-4-10/h5,10H,3-4,6H2,1-2H3,(H,11,12).
What are the key properties of 4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid?
4-[2-hydroxyethyl(methyl)amino]-3-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]-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).