2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine

C16H21N3O — CID 81073143

IUPAC2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(C2(c3ccccc3)CC2)no1
InChIInChI=1S/C16H21N3O/c1-2-12(11-17)10-14-18-15(19-20-14)16(8-9-16)13-6-4-3-5-7-13/h3-7,12H,2,8-11,17H2,1H3
InChIKeyRSEZUIJDQZDETM-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.68
Rot. Bonds6

About 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine

2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (PubChem CID 81073143) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
PubChem CID81073143
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(C2(c3ccccc3)CC2)no1
InChIInChI=1S/C16H21N3O/c1-2-12(11-17)10-14-18-15(19-20-14)16(8-9-16)13-6-4-3-5-7-13/h3-7,12H,2,8-11,17H2,1H3
InChIKeyRSEZUIJDQZDETM-UHFFFAOYSA-N
XLogP2.68
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (CID 81073143) is 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is CCC(CN)Cc1nc(C2(c3ccccc3)CC2)no1.
What is the InChIKey of 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The InChIKey is RSEZUIJDQZDETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-12(11-17)10-14-18-15(19-20-14)16(8-9-16)13-6-4-3-5-7-13/h3-7,12H,2,8-11,17H2,1H3.
What are the key properties of 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine has a molecular weight of 271.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 81073143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).