1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol

C9H15NO — CID 168880585

IUPAC1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol
SMILESC#CC1CC(C)CN1C(C)O
InChIInChI=1S/C9H15NO/c1-4-9-5-7(2)6-10(9)8(3)11/h1,7-9,11H,5-6H2,2-3H3
InChIKeyNKOPKDDSUKSQCN-UHFFFAOYSA-N
MW153.22 g/mol
LogP0.67
Rot. Bonds1

About 1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol

1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol (PubChem CID 168880585) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol.

Molecular Properties

Compound Name1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol
PubChem CID168880585
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol
SMILESC#CC1CC(C)CN1C(C)O
InChIInChI=1S/C9H15NO/c1-4-9-5-7(2)6-10(9)8(3)11/h1,7-9,11H,5-6H2,2-3H3
InChIKeyNKOPKDDSUKSQCN-UHFFFAOYSA-N
XLogP0.67
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol?
The IUPAC name of 1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol (CID 168880585) is 1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol.
What is the SMILES notation for 1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol?
The canonical SMILES for 1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol is C#CC1CC(C)CN1C(C)O.
What is the InChIKey of 1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol?
The InChIKey is NKOPKDDSUKSQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-9-5-7(2)6-10(9)8(3)11/h1,7-9,11H,5-6H2,2-3H3.
What are the key properties of 1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol?
1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol has a molecular weight of 153.22 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-4-methylpyrrolidin-1-yl)ethanol is sourced from PubChem (CID 168880585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).