3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one

C13H21NO2 — CID 104788472

IUPAC3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one
SMILESCC1CCC(CO)(NC2=CC(=O)CC2)CC1
InChIInChI=1S/C13H21NO2/c1-10-4-6-13(9-15,7-5-10)14-11-2-3-12(16)8-11/h8,10,14-15H,2-7,9H2,1H3
InChIKeyBBSDVEQOOQNSDW-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.76
Rot. Bonds3

About 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one

3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one (PubChem CID 104788472) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one
PubChem CID104788472
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one
SMILESCC1CCC(CO)(NC2=CC(=O)CC2)CC1
InChIInChI=1S/C13H21NO2/c1-10-4-6-13(9-15,7-5-10)14-11-2-3-12(16)8-11/h8,10,14-15H,2-7,9H2,1H3
InChIKeyBBSDVEQOOQNSDW-UHFFFAOYSA-N
XLogP1.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one?
The IUPAC name of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one (CID 104788472) is 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one?
The canonical SMILES for 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one is CC1CCC(CO)(NC2=CC(=O)CC2)CC1.
What is the InChIKey of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one?
The InChIKey is BBSDVEQOOQNSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10-4-6-13(9-15,7-5-10)14-11-2-3-12(16)8-11/h8,10,14-15H,2-7,9H2,1H3.
What are the key properties of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one?
3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one has a molecular weight of 223.32 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclopent-2-en-1-one is sourced from PubChem (CID 104788472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).