2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine

C14H27N3O — CID 114212156

IUPAC2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
SMILESCCC(NC)C(C)c1nc(CCC(C)(C)C)no1
InChIInChI=1S/C14H27N3O/c1-7-11(15-6)10(2)13-16-12(17-18-13)8-9-14(3,4)5/h10-11,15H,7-9H2,1-6H3
InChIKeyXTBJCIPPEJXZAN-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.15
Rot. Bonds6

About 2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine

2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine (PubChem CID 114212156) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine.

Molecular Properties

Compound Name2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
PubChem CID114212156
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
SMILESCCC(NC)C(C)c1nc(CCC(C)(C)C)no1
InChIInChI=1S/C14H27N3O/c1-7-11(15-6)10(2)13-16-12(17-18-13)8-9-14(3,4)5/h10-11,15H,7-9H2,1-6H3
InChIKeyXTBJCIPPEJXZAN-UHFFFAOYSA-N
XLogP3.15
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-butyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 79412396
N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103151022
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 55221452
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 103151066
N-methyl-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 63559720
N-methyl-2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 63561258
N-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 63561260
2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 107924584
N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 63559540
2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 64985592
2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 79964951
N-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 65334208

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
The IUPAC name of 2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine (CID 114212156) is 2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine.
What is the SMILES notation for 2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
The canonical SMILES for 2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine is CCC(NC)C(C)c1nc(CCC(C)(C)C)no1.
What is the InChIKey of 2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
The InChIKey is XTBJCIPPEJXZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-7-11(15-6)10(2)13-16-12(17-18-13)8-9-14(3,4)5/h10-11,15H,7-9H2,1-6H3.
What are the key properties of 2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine has a molecular weight of 253.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine is sourced from PubChem (CID 114212156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).