2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine

C17H27N3O — CID 79989376

IUPAC2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(C)(N)c1noc(CC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H27N3O/c1-3-16(2,18)15-19-14(21-20-15)10-17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13H,3-10,18H2,1-2H3
InChIKeyYFCILXQDNWJBAJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.41
Rot. Bonds4

About 2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine

2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 79989376) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID79989376
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(C)(N)c1noc(CC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H27N3O/c1-3-16(2,18)15-19-14(21-20-15)10-17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13H,3-10,18H2,1-2H3
InChIKeyYFCILXQDNWJBAJ-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 79989376) is 2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(C)(N)c1noc(CC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is YFCILXQDNWJBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-16(2,18)15-19-14(21-20-15)10-17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13H,3-10,18H2,1-2H3.
What are the key properties of 2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 289.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-adamantylmethyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 79989376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).