N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide

C12H23NO2 — CID 103843734

IUPACN-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide
SMILESCCC(CC)(CO)CNC(=O)C=C(C)C
InChIInChI=1S/C12H23NO2/c1-5-12(6-2,9-14)8-13-11(15)7-10(3)4/h7,14H,5-6,8-9H2,1-4H3,(H,13,15)
InChIKeyWKXMCBRTUQJOGN-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.87
Rot. Bonds6

About N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide

N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide (PubChem CID 103843734) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide
PubChem CID103843734
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC NameN-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide
SMILESCCC(CC)(CO)CNC(=O)C=C(C)C
InChIInChI=1S/C12H23NO2/c1-5-12(6-2,9-14)8-13-11(15)7-10(3)4/h7,14H,5-6,8-9H2,1-4H3,(H,13,15)
InChIKeyWKXMCBRTUQJOGN-UHFFFAOYSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide?
The IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide (CID 103843734) is N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide is CCC(CC)(CO)CNC(=O)C=C(C)C.
What is the InChIKey of N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide?
The InChIKey is WKXMCBRTUQJOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-12(6-2,9-14)8-13-11(15)7-10(3)4/h7,14H,5-6,8-9H2,1-4H3,(H,13,15).
What are the key properties of N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide?
N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide has a molecular weight of 213.32 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-2-(hydroxymethyl)butyl]-3-methylbut-2-enamide is sourced from PubChem (CID 103843734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).