N-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide

C9H17NO2 — CID 62678173

IUPACN-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide
SMILESC=CCC(=O)N(CCO)C(C)C
InChIInChI=1S/C9H17NO2/c1-4-5-9(12)10(6-7-11)8(2)3/h4,8,11H,1,5-7H2,2-3H3
InChIKeyITWDIPBYWLJDHM-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.79
Rot. Bonds5

About N-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide

N-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide (PubChem CID 62678173) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide
PubChem CID62678173
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC NameN-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide
SMILESC=CCC(=O)N(CCO)C(C)C
InChIInChI=1S/C9H17NO2/c1-4-5-9(12)10(6-7-11)8(2)3/h4,8,11H,1,5-7H2,2-3H3
InChIKeyITWDIPBYWLJDHM-UHFFFAOYSA-N
XLogP0.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide?
The IUPAC name of N-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide (CID 62678173) is N-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide is C=CCC(=O)N(CCO)C(C)C.
What is the InChIKey of N-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide?
The InChIKey is ITWDIPBYWLJDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-9(12)10(6-7-11)8(2)3/h4,8,11H,1,5-7H2,2-3H3.
What are the key properties of N-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide?
N-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide has a molecular weight of 171.24 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-propan-2-ylbut-3-enamide is sourced from PubChem (CID 62678173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).