N-(3-hydroxypropyl)-3-methylbut-2-enamide

C8H15NO2 — CID 43417830

IUPACN-(3-hydroxypropyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCCCO
InChIInChI=1S/C8H15NO2/c1-7(2)6-8(11)9-4-3-5-10/h6,10H,3-5H2,1-2H3,(H,9,11)
InChIKeyKBPLQOJEEXMFMY-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.45
Rot. Bonds4

About N-(3-hydroxypropyl)-3-methylbut-2-enamide

N-(3-hydroxypropyl)-3-methylbut-2-enamide (PubChem CID 43417830) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-3-methylbut-2-enamide
PubChem CID43417830
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC NameN-(3-hydroxypropyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCCCO
InChIInChI=1S/C8H15NO2/c1-7(2)6-8(11)9-4-3-5-10/h6,10H,3-5H2,1-2H3,(H,9,11)
InChIKeyKBPLQOJEEXMFMY-UHFFFAOYSA-N
XLogP0.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-3-methylbut-2-enamide?
The IUPAC name of N-(3-hydroxypropyl)-3-methylbut-2-enamide (CID 43417830) is N-(3-hydroxypropyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(3-hydroxypropyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(3-hydroxypropyl)-3-methylbut-2-enamide is CC(C)=CC(=O)NCCCO.
What is the InChIKey of N-(3-hydroxypropyl)-3-methylbut-2-enamide?
The InChIKey is KBPLQOJEEXMFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-7(2)6-8(11)9-4-3-5-10/h6,10H,3-5H2,1-2H3,(H,9,11).
What are the key properties of N-(3-hydroxypropyl)-3-methylbut-2-enamide?
N-(3-hydroxypropyl)-3-methylbut-2-enamide has a molecular weight of 157.21 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-3-methylbut-2-enamide is sourced from PubChem (CID 43417830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).