1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine

C13H24N4O — CID 116809357

IUPAC1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCCC(Cc1nc(N2CCCCCC2)no1)NC
InChIInChI=1S/C13H24N4O/c1-3-11(14-2)10-12-15-13(16-18-12)17-8-6-4-5-7-9-17/h11,14H,3-10H2,1-2H3
InChIKeyPNBMMUGYKSMBJB-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.99
Rot. Bonds5

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

1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (PubChem CID 116809357) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
PubChem CID116809357
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCCC(Cc1nc(N2CCCCCC2)no1)NC
InChIInChI=1S/C13H24N4O/c1-3-11(14-2)10-12-15-13(16-18-12)17-8-6-4-5-7-9-17/h11,14H,3-10H2,1-2H3
InChIKeyPNBMMUGYKSMBJB-UHFFFAOYSA-N
XLogP1.99
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 116809352
N-methyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 116809152
1-cyclopentyl-N-methyl-2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 116809115
N-ethyl-4-methyl-1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)pentan-2-amine
CID 116809112
N-ethyl-1-methoxy-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 116809175
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116808997
1-cyclopropyl-N-ethyl-2-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 116809156
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 116809007
1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 116808912
3-methyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 116807044
N-[2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 116808047
3-methyl-N-propyl-1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 116809104

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The IUPAC name of 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (CID 116809357) is 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The canonical SMILES for 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is CCC(Cc1nc(N2CCCCCC2)no1)NC.
What is the InChIKey of 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The InChIKey is PNBMMUGYKSMBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-3-11(14-2)10-12-15-13(16-18-12)17-8-6-4-5-7-9-17/h11,14H,3-10H2,1-2H3.
What are the key properties of 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine has a molecular weight of 252.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 116809357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).