1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one

C16H27NO — CID 2870480

IUPAC1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC(C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NO/c1-10(2)17-11(3)15(18)16-7-12-4-13(8-16)6-14(5-12)9-16/h10-14,17H,4-9H2,1-3H3
InChIKeyITAAOLAOFMHPDF-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.16
Rot. Bonds4

About 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one

1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one (PubChem CID 2870480) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one
PubChem CID2870480
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC(C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NO/c1-10(2)17-11(3)15(18)16-7-12-4-13(8-16)6-14(5-12)9-16/h10-14,17H,4-9H2,1-3H3
InChIKeyITAAOLAOFMHPDF-UHFFFAOYSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one?
The IUPAC name of 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one (CID 2870480) is 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one is CC(C)NC(C)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one?
The InChIKey is ITAAOLAOFMHPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-10(2)17-11(3)15(18)16-7-12-4-13(8-16)6-14(5-12)9-16/h10-14,17H,4-9H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one?
1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one has a molecular weight of 249.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 2870480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).