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

C13H24N4O — CID 116808114

IUPAC2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1nc(N2CCCCCC2)no1
InChIInChI=1S/C13H24N4O/c1-10(2)11(9-14)12-15-13(16-18-12)17-7-5-3-4-6-8-17/h10-11H,3-9,14H2,1-2H3
InChIKeyNDJJESQRXFVXMY-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.15
Rot. Bonds4

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

2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 116808114) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID116808114
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1nc(N2CCCCCC2)no1
InChIInChI=1S/C13H24N4O/c1-10(2)11(9-14)12-15-13(16-18-12)17-7-5-3-4-6-8-17/h10-11H,3-9,14H2,1-2H3
InChIKeyNDJJESQRXFVXMY-UHFFFAOYSA-N
XLogP2.15
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)pentan-2-amine
CID 116809180
2-methyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 116807285
3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)pentan-2-ol
CID 116808910
(1R)-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 104915584
(1R)-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 107565626
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 116807937
4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106527510
6-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)heptan-2-amine
CID 116807269
1-amino-1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 116806822
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 116807974
(1S)-N-methyl-1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 130563986
(1R)-1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 107565624

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 116808114) is 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is CC(C)C(CN)c1nc(N2CCCCCC2)no1.
What is the InChIKey of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is NDJJESQRXFVXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-10(2)11(9-14)12-15-13(16-18-12)17-7-5-3-4-6-8-17/h10-11H,3-9,14H2,1-2H3.
What are the key properties of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 252.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 116808114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).