3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

C17H27N3O — CID 79999740

IUPAC3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC12CC3CC(C)(C1)CC(c1nc(CCCN)no1)(C3)C2
InChIInChI=1S/C17H27N3O/c1-15-6-12-7-16(2,9-15)11-17(8-12,10-15)14-19-13(20-21-14)4-3-5-18/h12H,3-11,18H2,1-2H3
InChIKeyWFBHSXPVOXZMSX-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.21
Rot. Bonds4

About 3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 79999740) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID79999740
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC12CC3CC(C)(C1)CC(c1nc(CCCN)no1)(C3)C2
InChIInChI=1S/C17H27N3O/c1-15-6-12-7-16(2,9-15)11-17(8-12,10-15)14-19-13(20-21-14)4-3-5-18/h12H,3-11,18H2,1-2H3
InChIKeyWFBHSXPVOXZMSX-UHFFFAOYSA-N
XLogP3.21
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 79999740) is 3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CC12CC3CC(C)(C1)CC(c1nc(CCCN)no1)(C3)C2.
What is the InChIKey of 3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is WFBHSXPVOXZMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-15-6-12-7-16(2,9-15)11-17(8-12,10-15)14-19-13(20-21-14)4-3-5-18/h12H,3-11,18H2,1-2H3.
What are the key properties of 3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 79999740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).