4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine

C16H23N3O — CID 63347023

IUPAC4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(C)CCc1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C16H23N3O/c1-4-10-17-13(3)8-9-15-18-16(19-20-15)14-7-5-6-12(2)11-14/h5-7,11,13,17H,4,8-10H2,1-3H3
InChIKeyZDACEWCDANUJRP-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.37
Rot. Bonds7

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

4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (PubChem CID 63347023) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
PubChem CID63347023
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(C)CCc1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C16H23N3O/c1-4-10-17-13(3)8-9-15-18-16(19-20-15)14-7-5-6-12(2)11-14/h5-7,11,13,17H,4,8-10H2,1-3H3
InChIKeyZDACEWCDANUJRP-UHFFFAOYSA-N
XLogP3.37
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63345084
N-ethyl-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 55200693
N-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347445
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 63347489
1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63344995
N-propyl-4-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 115531438
N-butyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 17101299
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072848
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-N-propylbutan-2-amine
CID 63347865
4-methyl-N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 110323732
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 107915853
1-cyclopropyl-N-ethyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63347026

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The IUPAC name of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (CID 63347023) is 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.
What is the SMILES notation for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The canonical SMILES for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is CCCNC(C)CCc1nc(-c2cccc(C)c2)no1.
What is the InChIKey of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The InChIKey is ZDACEWCDANUJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-4-10-17-13(3)8-9-15-18-16(19-20-15)14-7-5-6-12(2)11-14/h5-7,11,13,17H,4,8-10H2,1-3H3.
What are the key properties of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine has a molecular weight of 273.38 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is sourced from PubChem (CID 63347023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).