3-[(3-hydroxy-1-adamantyl)amino]butan-2-one

C14H23NO2 — CID 118500804

IUPAC3-[(3-hydroxy-1-adamantyl)amino]butan-2-one
SMILESCC(=O)C(C)NC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C14H23NO2/c1-9(10(2)16)15-13-4-11-3-12(5-13)7-14(17,6-11)8-13/h9,11-12,15,17H,3-8H2,1-2H3
InChIKeyGERUIJOANUFBQN-UHFFFAOYSA-N
MW237.34 g/mol
LogP1.64
Rot. Bonds3

About 3-[(3-hydroxy-1-adamantyl)amino]butan-2-one

3-[(3-hydroxy-1-adamantyl)amino]butan-2-one (PubChem CID 118500804) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 3-[(3-hydroxy-1-adamantyl)amino]butan-2-one.

Molecular Properties

Compound Name3-[(3-hydroxy-1-adamantyl)amino]butan-2-one
PubChem CID118500804
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name3-[(3-hydroxy-1-adamantyl)amino]butan-2-one
SMILESCC(=O)C(C)NC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C14H23NO2/c1-9(10(2)16)15-13-4-11-3-12(5-13)7-14(17,6-11)8-13/h9,11-12,15,17H,3-8H2,1-2H3
InChIKeyGERUIJOANUFBQN-UHFFFAOYSA-N
XLogP1.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,7R)-3-(propan-2-ylamino)adamantan-1-ol
CID 159589364
N-(3-hydroxy-1-adamantyl)acetamide
CID 2842792
N-[(5S,7S)-3-hydroxy-1-adamantyl]acetamide
CID 98051722
(2R)-2-(1-adamantylamino)propanamide
CID 9358538
tert-butyl N-(3-hydroxy-1-adamantyl)carbamate
CID 59134555
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98363349
adamantane-1,3-diol;2-methylprop-2-enoic acid
CID 53445274
N-[1-(3-hydroxy-1-adamantyl)ethyl]-2-methylpropanamide
CID 162496168
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947332
N-(3-acetamido-1-adamantyl)acetamide
CID 2817797
2-fluoro-N-(3-hydroxy-1-adamantyl)-2-methylbutanamide
CID 21063620
2-[2-(1-adamantyl)hydrazinyl]propanoic acid;hydrochloride
CID 70525971

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-1-adamantyl)amino]butan-2-one?
The IUPAC name of 3-[(3-hydroxy-1-adamantyl)amino]butan-2-one (CID 118500804) is 3-[(3-hydroxy-1-adamantyl)amino]butan-2-one.
What is the SMILES notation for 3-[(3-hydroxy-1-adamantyl)amino]butan-2-one?
The canonical SMILES for 3-[(3-hydroxy-1-adamantyl)amino]butan-2-one is CC(=O)C(C)NC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-[(3-hydroxy-1-adamantyl)amino]butan-2-one?
The InChIKey is GERUIJOANUFBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-9(10(2)16)15-13-4-11-3-12(5-13)7-14(17,6-11)8-13/h9,11-12,15,17H,3-8H2,1-2H3.
What are the key properties of 3-[(3-hydroxy-1-adamantyl)amino]butan-2-one?
3-[(3-hydroxy-1-adamantyl)amino]butan-2-one has a molecular weight of 237.34 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-1-adamantyl)amino]butan-2-one is sourced from PubChem (CID 118500804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).