1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one

C13H22N2O2 — CID 123687175

IUPAC1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one
SMILESCCC(=O)N1C2CC3CC1CC(C(N)O)(C3)C2
InChIInChI=1S/C13H22N2O2/c1-2-11(16)15-9-3-8-4-10(15)7-13(5-8,6-9)12(14)17/h8-10,12,17H,2-7,14H2,1H3
InChIKeyYXABFIYXEKKVCD-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.83
Rot. Bonds2

About 1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one

1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one (PubChem CID 123687175) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one
PubChem CID123687175
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one
SMILESCCC(=O)N1C2CC3CC1CC(C(N)O)(C3)C2
InChIInChI=1S/C13H22N2O2/c1-2-11(16)15-9-3-8-4-10(15)7-13(5-8,6-9)12(14)17/h8-10,12,17H,2-7,14H2,1H3
InChIKeyYXABFIYXEKKVCD-UHFFFAOYSA-N
XLogP0.83
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 57132141
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CID 131971592
1-(1-adamantyl)pentan-1-ol
CID 584500
ethyl 3-(1-adamantyl)-2-hydroxy-2-methylbutanoate
CID 79308018
1-(1-adamantyl)-2,2-dimethylpropan-1-amine
CID 12619343
2-(1-adamantyl)-2-aminoacetic acid;dihydrochloride
CID 131675912
2-(1-adamantyl)-2-aminoacetic acid;hydrochloride
CID 75301043
1-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one
CID 69459473
1-(3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one;3-propan-2-yloxyoxolane
CID 158273565
(1R)-1-(1-adamantyl)ethanamine
CID 7048786
(2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol
CID 139207259

Frequently Asked Questions

What is the IUPAC name of 1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one?
The IUPAC name of 1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one (CID 123687175) is 1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one?
The canonical SMILES for 1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one is CCC(=O)N1C2CC3CC1CC(C(N)O)(C3)C2.
What is the InChIKey of 1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one?
The InChIKey is YXABFIYXEKKVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-2-11(16)15-9-3-8-4-10(15)7-13(5-8,6-9)12(14)17/h8-10,12,17H,2-7,14H2,1H3.
What are the key properties of 1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one?
1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one has a molecular weight of 238.33 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one is sourced from PubChem (CID 123687175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).