1-(4-amino-4-hydroxycyclohexyl)ethanone

C8H15NO2 — CID 45108322

IUPAC1-(4-amino-4-hydroxycyclohexyl)ethanone
SMILESCC(=O)C1CCC(N)(O)CC1
InChIInChI=1S/C8H15NO2/c1-6(10)7-2-4-8(9,11)5-3-7/h7,11H,2-5,9H2,1H3
InChIKeyWAIOYWRTIIQIRE-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.41
Rot. Bonds1

About 1-(4-amino-4-hydroxycyclohexyl)ethanone

1-(4-amino-4-hydroxycyclohexyl)ethanone (PubChem CID 45108322) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1-(4-amino-4-hydroxycyclohexyl)ethanone.

Molecular Properties

Compound Name1-(4-amino-4-hydroxycyclohexyl)ethanone
PubChem CID45108322
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1-(4-amino-4-hydroxycyclohexyl)ethanone
SMILESCC(=O)C1CCC(N)(O)CC1
InChIInChI=1S/C8H15NO2/c1-6(10)7-2-4-8(9,11)5-3-7/h7,11H,2-5,9H2,1H3
InChIKeyWAIOYWRTIIQIRE-UHFFFAOYSA-N
XLogP0.41
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(4-amino-4-hydroxycyclohexyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-hydroxycyclohexyl)ethanone?
The IUPAC name of 1-(4-amino-4-hydroxycyclohexyl)ethanone (CID 45108322) is 1-(4-amino-4-hydroxycyclohexyl)ethanone.
What is the SMILES notation for 1-(4-amino-4-hydroxycyclohexyl)ethanone?
The canonical SMILES for 1-(4-amino-4-hydroxycyclohexyl)ethanone is CC(=O)C1CCC(N)(O)CC1.
What is the InChIKey of 1-(4-amino-4-hydroxycyclohexyl)ethanone?
The InChIKey is WAIOYWRTIIQIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(10)7-2-4-8(9,11)5-3-7/h7,11H,2-5,9H2,1H3.
What are the key properties of 1-(4-amino-4-hydroxycyclohexyl)ethanone?
1-(4-amino-4-hydroxycyclohexyl)ethanone has a molecular weight of 157.21 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-hydroxycyclohexyl)ethanone is sourced from PubChem (CID 45108322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).