4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid

C10H19NO3 — CID 104861808

IUPAC4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid
SMILESCCN(CCCO)CC(C)=CC(=O)O
InChIInChI=1S/C10H19NO3/c1-3-11(5-4-6-12)8-9(2)7-10(13)14/h7,12H,3-6,8H2,1-2H3,(H,13,14)
InChIKeyRBPJRXYJKGORLS-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.72
Rot. Bonds7

About 4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid

4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid (PubChem CID 104861808) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid
PubChem CID104861808
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid
SMILESCCN(CCCO)CC(C)=CC(=O)O
InChIInChI=1S/C10H19NO3/c1-3-11(5-4-6-12)8-9(2)7-10(13)14/h7,12H,3-6,8H2,1-2H3,(H,13,14)
InChIKeyRBPJRXYJKGORLS-UHFFFAOYSA-N
XLogP0.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
CID 77005970
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid
CID 79387337
4-[2-hydroxyethyl(methyl)amino]-3-methylbut-2-enoic acid
CID 77005874
bis(3-(diethylamino)propan-1-ol);zirconium
CID 158788459
2-[ethyl(3-hydroxypropyl)amino]-N-(2-methoxyethyl)acetamide
CID 115666547
2-[ethyl(3-hydroxypropyl)amino]-N-(2-phenylethyl)acetamide
CID 115666394
(E)-3-methylpent-2-enoic acid
CID 5473433
ethyl 2-[ethyl(5-hydroxypentyl)amino]acetate
CID 55210801
7-[ethyl(7-hydroxyheptyl)amino]heptan-2-one
CID 171562657
N-benzyl-2-[ethyl(3-hydroxypropyl)amino]acetamide
CID 115666155
N-cyclohexyl-N-ethyl-2-[ethyl(3-hydroxypropyl)amino]acetamide
CID 115666221
3-[ethyl(3-hydroxypropyl)amino]-N-propan-2-ylpropanamide
CID 115666414

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid (CID 104861808) is 4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid is CCN(CCCO)CC(C)=CC(=O)O.
What is the InChIKey of 4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid?
The InChIKey is RBPJRXYJKGORLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-3-11(5-4-6-12)8-9(2)7-10(13)14/h7,12H,3-6,8H2,1-2H3,(H,13,14).
What are the key properties of 4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid?
4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(3-hydroxypropyl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 104861808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).