N-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide

C10H19NO3 — CID 22892555

IUPACN-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCC(CC)(CO)CO
InChIInChI=1S/C10H19NO3/c1-4-10(6-12,7-13)5-11-9(14)8(2)3/h12-13H,2,4-7H2,1,3H3,(H,11,14)
InChIKeyTUJFCUBHEKBGJH-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.06
Rot. Bonds6

About N-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide

N-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide (PubChem CID 22892555) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is N-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide
PubChem CID22892555
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC NameN-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCC(CC)(CO)CO
InChIInChI=1S/C10H19NO3/c1-4-10(6-12,7-13)5-11-9(14)8(2)3/h12-13H,2,4-7H2,1,3H3,(H,11,14)
InChIKeyTUJFCUBHEKBGJH-UHFFFAOYSA-N
XLogP0.06
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide (CID 22892555) is N-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCC(CC)(CO)CO.
What is the InChIKey of N-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide?
The InChIKey is TUJFCUBHEKBGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-4-10(6-12,7-13)5-11-9(14)8(2)3/h12-13H,2,4-7H2,1,3H3,(H,11,14).
What are the key properties of N-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide?
N-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide has a molecular weight of 201.27 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(hydroxymethyl)butyl]-2-methylprop-2-enamide is sourced from PubChem (CID 22892555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).