3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one

C12H21NO2 — CID 104787817

IUPAC3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one
SMILESCCC(CC)N(CCO)C1=CC(=O)CC1
InChIInChI=1S/C12H21NO2/c1-3-10(4-2)13(7-8-14)11-5-6-12(15)9-11/h9-10,14H,3-8H2,1-2H3
InChIKeyNMOHEXQLIDHENP-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.72
Rot. Bonds6

About 3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one

3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one (PubChem CID 104787817) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one
PubChem CID104787817
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one
SMILESCCC(CC)N(CCO)C1=CC(=O)CC1
InChIInChI=1S/C12H21NO2/c1-3-10(4-2)13(7-8-14)11-5-6-12(15)9-11/h9-10,14H,3-8H2,1-2H3
InChIKeyNMOHEXQLIDHENP-UHFFFAOYSA-N
XLogP1.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[butan-2-yl(2-methoxyethyl)amino]cyclopent-2-en-1-one
CID 104787825
3-[ethyl(propyl)amino]cyclopent-2-en-1-one
CID 104787696
2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde
CID 54994145
2-[2-hydroxyethyl(pentan-3-yl)amino]benzenesulfonamide
CID 54998715
4-[2-hydroxyethyl(pentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136979604
2-[(5-bromopyrimidin-2-yl)-pentan-3-ylamino]ethanol
CID 55251383
3-[methyl(prop-2-ynyl)amino]cyclopent-2-en-1-one
CID 104788021
2-[(5-chloro-2-methoxypyrimidin-4-yl)-pentan-3-ylamino]ethanol
CID 80752118
2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol
CID 63077643
2-[(1-methylimidazol-2-yl)-pentan-3-ylamino]ethanol
CID 62131662
2-[4-[(1R)-1-aminoethyl]-N-pentan-3-ylanilino]ethanol
CID 55188530
3-[(4-ethylcyclohexyl)-methylamino]cyclopent-2-en-1-one
CID 104787794

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one?
The IUPAC name of 3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one (CID 104787817) is 3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one?
The canonical SMILES for 3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one is CCC(CC)N(CCO)C1=CC(=O)CC1.
What is the InChIKey of 3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one?
The InChIKey is NMOHEXQLIDHENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-10(4-2)13(7-8-14)11-5-6-12(15)9-11/h9-10,14H,3-8H2,1-2H3.
What are the key properties of 3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one?
3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(pentan-3-yl)amino]cyclopent-2-en-1-one is sourced from PubChem (CID 104787817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).