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

C16H22N4O — CID 116807937

IUPAC2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
SMILESNCC(c1ccccc1)c1nc(N2CCCCCC2)no1
InChIInChI=1S/C16H22N4O/c17-12-14(13-8-4-3-5-9-13)15-18-16(19-21-15)20-10-6-1-2-7-11-20/h3-5,8-9,14H,1-2,6-7,10-12,17H2
InChIKeyRPOYZZHWVGBPMH-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.54
Rot. Bonds4

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

2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine (PubChem CID 116807937) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
PubChem CID116807937
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
SMILESNCC(c1ccccc1)c1nc(N2CCCCCC2)no1
InChIInChI=1S/C16H22N4O/c17-12-14(13-8-4-3-5-9-13)15-18-16(19-21-15)20-10-6-1-2-7-11-20/h3-5,8-9,14H,1-2,6-7,10-12,17H2
InChIKeyRPOYZZHWVGBPMH-UHFFFAOYSA-N
XLogP2.54
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 116807952
(1R)-2-phenyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 104902244
1-phenyl-2-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-ol
CID 116808945
(1S)-3-phenyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 104983514
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 116808114
5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-amine
CID 65416623
2-phenyl-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 62884547
(R)-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898845
(S)-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898844
5-(2-phenylpropyl)-3-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 167920358
(1R)-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 104915584
2-methyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 116807285

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The IUPAC name of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine (CID 116807937) is 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine.
What is the SMILES notation for 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The canonical SMILES for 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine is NCC(c1ccccc1)c1nc(N2CCCCCC2)no1.
What is the InChIKey of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The InChIKey is RPOYZZHWVGBPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c17-12-14(13-8-4-3-5-9-13)15-18-16(19-21-15)20-10-6-1-2-7-11-20/h3-5,8-9,14H,1-2,6-7,10-12,17H2.
What are the key properties of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine has a molecular weight of 286.38 g/mol, XLogP of 2.54, 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]-2-phenylethanamine is sourced from PubChem (CID 116807937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).