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

C15H20N4O — CID 116807952

IUPAC[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
SMILESNC(c1ccccc1)c1nc(N2CCCCCC2)no1
InChIInChI=1S/C15H20N4O/c16-13(12-8-4-3-5-9-12)14-17-15(18-20-14)19-10-6-1-2-7-11-19/h3-5,8-9,13H,1-2,6-7,10-11,16H2
InChIKeyIUDFFANLOMNEKJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.50
Rot. Bonds3

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

[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine (PubChem CID 116807952) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine.

Molecular Properties

Compound Name[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
PubChem CID116807952
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
SMILESNC(c1ccccc1)c1nc(N2CCCCCC2)no1
InChIInChI=1S/C15H20N4O/c16-13(12-8-4-3-5-9-12)14-17-15(18-20-14)19-10-6-1-2-7-11-19/h3-5,8-9,13H,1-2,6-7,10-11,16H2
InChIKeyIUDFFANLOMNEKJ-UHFFFAOYSA-N
XLogP2.50
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 116807937
(1R)-2-phenyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 104902244
[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 116808077
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-methyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 116807285
(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
5-(2-phenylpropyl)-3-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 167920358
1-amino-1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 116806822

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The IUPAC name of [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine (CID 116807952) is [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine.
What is the SMILES notation for [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The canonical SMILES for [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine is NC(c1ccccc1)c1nc(N2CCCCCC2)no1.
What is the InChIKey of [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The InChIKey is IUDFFANLOMNEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c16-13(12-8-4-3-5-9-12)14-17-15(18-20-14)19-10-6-1-2-7-11-19/h3-5,8-9,13H,1-2,6-7,10-11,16H2.
What are the key properties of [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine has a molecular weight of 272.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine is sourced from PubChem (CID 116807952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).