[2-[3-(dimethylamino)propyl]-2-adamantyl] acetate

C17H29NO2 — CID 10779073

IUPAC[2-[3-(dimethylamino)propyl]-2-adamantyl] acetate
SMILESCC(=O)OC1(CCCN(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H29NO2/c1-12(19)20-17(5-4-6-18(2)3)15-8-13-7-14(10-15)11-16(17)9-13/h13-16H,4-11H2,1-3H3
InChIKeyURLXCWXNPQXSGV-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.09
Rot. Bonds5

About [2-[3-(dimethylamino)propyl]-2-adamantyl] acetate

[2-[3-(dimethylamino)propyl]-2-adamantyl] acetate (PubChem CID 10779073) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is [2-[3-(dimethylamino)propyl]-2-adamantyl] acetate.

Molecular Properties

Compound Name[2-[3-(dimethylamino)propyl]-2-adamantyl] acetate
PubChem CID10779073
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name[2-[3-(dimethylamino)propyl]-2-adamantyl] acetate
SMILESCC(=O)OC1(CCCN(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H29NO2/c1-12(19)20-17(5-4-6-18(2)3)15-8-13-7-14(10-15)11-16(17)9-13/h13-16H,4-11H2,1-3H3
InChIKeyURLXCWXNPQXSGV-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-Methyl-2-adamantyl) 4-isocyanobutanoate
CID 20625873
(2-Methyl-2-adamantyl) 2-piperidin-1-ylacetate
CID 68196446
(2-Ethyl-2-adamantyl) 2-piperidin-1-ylacetate
CID 68196447
(2-Methyl-2-adamantyl) 2-pyrrolidin-1-ylacetate
CID 68196451
(2-Ethyl-2-adamantyl) 2-pyrrolidin-1-ylacetate
CID 68196453
(2-Propan-2-yl-2-adamantyl) 2-methyl-3-piperidin-1-ylpropanoate
CID 117959040
(2-Methyl-2-adamantyl) 2-methyl-3-piperidin-1-ylpropanoate
CID 117959047
[2-(1-Methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate
CID 162508657
[2-(1-Methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate
CID 162509450
Decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium bromide
CID 10096925
Decyl-[3-(2-formyloxy-2-adamantyl)propyl]-dimethylazanium
CID 10096926
3-(2-Formyloxy-2-adamantyl)propyl-dimethyl-propylazanium bromide
CID 10340216

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylamino)propyl]-2-adamantyl] acetate?
The IUPAC name of [2-[3-(dimethylamino)propyl]-2-adamantyl] acetate (CID 10779073) is [2-[3-(dimethylamino)propyl]-2-adamantyl] acetate.
What is the SMILES notation for [2-[3-(dimethylamino)propyl]-2-adamantyl] acetate?
The canonical SMILES for [2-[3-(dimethylamino)propyl]-2-adamantyl] acetate is CC(=O)OC1(CCCN(C)C)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[3-(dimethylamino)propyl]-2-adamantyl] acetate?
The InChIKey is URLXCWXNPQXSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-12(19)20-17(5-4-6-18(2)3)15-8-13-7-14(10-15)11-16(17)9-13/h13-16H,4-11H2,1-3H3.
What are the key properties of [2-[3-(dimethylamino)propyl]-2-adamantyl] acetate?
[2-[3-(dimethylamino)propyl]-2-adamantyl] acetate has a molecular weight of 279.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylamino)propyl]-2-adamantyl] acetate is sourced from PubChem (CID 10779073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).