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

C17H27N3O — CID 79995037

IUPAC2-[3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(CN)c1nc(C23CC4CC(C)(CC(C)(C4)C2)C3)no1
InChIInChI=1S/C17H27N3O/c1-11(7-18)13-19-14(20-21-13)17-6-12-4-15(2,9-17)8-16(3,5-12)10-17/h11-12H,4-10,18H2,1-3H3
InChIKeyMUFWPKSZJIHBLK-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.38
Rot. Bonds3

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

2-[3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 79995037) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID79995037
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(CN)c1nc(C23CC4CC(C)(CC(C)(C4)C2)C3)no1
InChIInChI=1S/C17H27N3O/c1-11(7-18)13-19-14(20-21-13)17-6-12-4-15(2,9-17)8-16(3,5-12)10-17/h11-12H,4-10,18H2,1-3H3
InChIKeyMUFWPKSZJIHBLK-UHFFFAOYSA-N
XLogP3.38
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of 2-[3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 79995037) is 2-[3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for 2-[3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for 2-[3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CC(CN)c1nc(C23CC4CC(C)(CC(C)(C4)C2)C3)no1.
What is the InChIKey of 2-[3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is MUFWPKSZJIHBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-11(7-18)13-19-14(20-21-13)17-6-12-4-15(2,9-17)8-16(3,5-12)10-17/h11-12H,4-10,18H2,1-3H3.
What are the key properties of 2-[3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
2-[3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 79995037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).