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

C18H31NO2 — CID 10565678

IUPAC[2-[3-(dimethylamino)propyl]-2-adamantyl] propanoate
SMILESCCC(=O)OC1(CCCN(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H31NO2/c1-4-17(20)21-18(6-5-7-19(2)3)15-9-13-8-14(11-15)12-16(18)10-13/h13-16H,4-12H2,1-3H3
InChIKeyBHKJJDYQAKGPAC-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.48
Rot. Bonds6

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

[2-[3-(dimethylamino)propyl]-2-adamantyl] propanoate (PubChem CID 10565678) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is [2-[3-(dimethylamino)propyl]-2-adamantyl] propanoate.

Molecular Properties

Compound Name[2-[3-(dimethylamino)propyl]-2-adamantyl] propanoate
PubChem CID10565678
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name[2-[3-(dimethylamino)propyl]-2-adamantyl] propanoate
SMILESCCC(=O)OC1(CCCN(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H31NO2/c1-4-17(20)21-18(6-5-7-19(2)3)15-9-13-8-14(11-15)12-16(18)10-13/h13-16H,4-12H2,1-3H3
InChIKeyBHKJJDYQAKGPAC-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-Methyl-2-adamantyl) 4-isocyanobutanoate
CID 20625873
[2-(Isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate
CID 59217520
(2-Methyl-2-adamantyl) 2-piperidin-1-ylacetate
CID 68196446
(2-Ethyl-2-adamantyl) 2-piperidin-1-ylacetate
CID 68196447
(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
3-(2-Formyloxy-2-adamantyl)propyl-dimethyl-propylazanium
CID 10340217

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylamino)propyl]-2-adamantyl] propanoate?
The IUPAC name of [2-[3-(dimethylamino)propyl]-2-adamantyl] propanoate (CID 10565678) is [2-[3-(dimethylamino)propyl]-2-adamantyl] propanoate.
What is the SMILES notation for [2-[3-(dimethylamino)propyl]-2-adamantyl] propanoate?
The canonical SMILES for [2-[3-(dimethylamino)propyl]-2-adamantyl] propanoate is CCC(=O)OC1(CCCN(C)C)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[3-(dimethylamino)propyl]-2-adamantyl] propanoate?
The InChIKey is BHKJJDYQAKGPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-17(20)21-18(6-5-7-19(2)3)15-9-13-8-14(11-15)12-16(18)10-13/h13-16H,4-12H2,1-3H3.
What are the key properties of [2-[3-(dimethylamino)propyl]-2-adamantyl] propanoate?
[2-[3-(dimethylamino)propyl]-2-adamantyl] propanoate has a molecular weight of 293.45 g/mol, XLogP of 3.48, 6 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] propanoate is sourced from PubChem (CID 10565678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).