3-(1-adamantylamino)butan-2-one

C14H23NO — CID 138965305

IUPAC3-(1-adamantylamino)butan-2-one
SMILESCC(=O)C(C)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H23NO/c1-9(10(2)16)15-14-6-11-3-12(7-14)5-13(4-11)8-14/h9,11-13,15H,3-8H2,1-2H3
InChIKeyKOIZXERBPPUHLN-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.52
Rot. Bonds3

About 3-(1-adamantylamino)butan-2-one

3-(1-adamantylamino)butan-2-one (PubChem CID 138965305) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 3-(1-adamantylamino)butan-2-one.

Molecular Properties

Compound Name3-(1-adamantylamino)butan-2-one
PubChem CID138965305
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name3-(1-adamantylamino)butan-2-one
SMILESCC(=O)C(C)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H23NO/c1-9(10(2)16)15-14-6-11-3-12(7-14)5-13(4-11)8-14/h9,11-13,15H,3-8H2,1-2H3
InChIKeyKOIZXERBPPUHLN-UHFFFAOYSA-N
XLogP2.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-Adamantyl)-2-(isopropylamino)ethanone
CID 551582
N~1~-1-adamantyl-N~2~-isopropylglycinamide hydrochloride
CID 2870223
1-(1-Adamantyl)-2-(isopropylamino)-1-propanone hydrochloride
CID 2870479
N~2~-propan-2-yl-N-tricyclo[3.3.1.1~3,7~]dec-1-ylglycinamide
CID 2870224
N-(2-adamantyl)-2-oxopropanamide
CID 10727711
2-(Methylamino)-1-(tricyclo[3.3.1.1~3,7~]dec-1-yl)propan-1-one
CID 2836030
1-(1-Adamantyl)-2-(propan-2-ylamino)propan-1-one
CID 2870480
1-((3r,5r,7r)-Adamantan-1-yl)-2-(methylamino)propan-1-one hydrochloride
CID 2836029
1-(1-Adamantyl)-2-(isopropylamino)ethanone hydrochloride
CID 2870215
1-(1-Adamantyl)-2-(propylamino)-1-propanone hydrochloride
CID 2870289
N-(1-adamantyl)-2-(propan-2-ylamino)acetamide chloride
CID 21205644
1-(1-Adamantyl)-2-(propan-2-ylamino)propan-1-one chloride
CID 53312589

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylamino)butan-2-one?
The IUPAC name of 3-(1-adamantylamino)butan-2-one (CID 138965305) is 3-(1-adamantylamino)butan-2-one.
What is the SMILES notation for 3-(1-adamantylamino)butan-2-one?
The canonical SMILES for 3-(1-adamantylamino)butan-2-one is CC(=O)C(C)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylamino)butan-2-one?
The InChIKey is KOIZXERBPPUHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-9(10(2)16)15-14-6-11-3-12(7-14)5-13(4-11)8-14/h9,11-13,15H,3-8H2,1-2H3.
What are the key properties of 3-(1-adamantylamino)butan-2-one?
3-(1-adamantylamino)butan-2-one has a molecular weight of 221.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylamino)butan-2-one is sourced from PubChem (CID 138965305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).