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

C14H19N3O — CID 81072848

IUPAC2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C14H19N3O/c1-3-11(9-15)8-13-16-14(17-18-13)12-6-4-5-10(2)7-12/h4-7,11H,3,8-9,15H2,1-2H3
InChIKeyIHPODSXDMGYLQC-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.57
Rot. Bonds5

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

2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (PubChem CID 81072848) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
PubChem CID81072848
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C14H19N3O/c1-3-11(9-15)8-13-16-14(17-18-13)12-6-4-5-10(2)7-12/h4-7,11H,3,8-9,15H2,1-2H3
InChIKeyIHPODSXDMGYLQC-UHFFFAOYSA-N
XLogP2.57
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072269
N-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347445
1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63344995
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073319
1-cyclopropyl-N-ethyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63347026
3-(3-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 62471073
2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072768
2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 103083322
2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073618
2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 115529262
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63345084
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63347023

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (CID 81072848) is 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is CCC(CN)Cc1nc(-c2cccc(C)c2)no1.
What is the InChIKey of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The InChIKey is IHPODSXDMGYLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-3-11(9-15)8-13-16-14(17-18-13)12-6-4-5-10(2)7-12/h4-7,11H,3,8-9,15H2,1-2H3.
What are the key properties of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine has a molecular weight of 245.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 81072848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).