1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine

C13H17N3O2 — CID 62653786

IUPAC1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCOc1cccc(Cc2nc(CC(C)N)no2)c1
InChIInChI=1S/C13H17N3O2/c1-9(14)6-12-15-13(18-16-12)8-10-4-3-5-11(7-10)17-2/h3-5,7,9H,6,8,14H2,1-2H3
InChIKeyNTRJMXBGDJJKCC-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.56
Rot. Bonds5

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

1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (PubChem CID 62653786) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.

Molecular Properties

Compound Name1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
PubChem CID62653786
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCOc1cccc(Cc2nc(CC(C)N)no2)c1
InChIInChI=1S/C13H17N3O2/c1-9(14)6-12-15-13(18-16-12)8-10-4-3-5-11(7-10)17-2/h3-5,7,9H,6,8,14H2,1-2H3
InChIKeyNTRJMXBGDJJKCC-UHFFFAOYSA-N
XLogP1.56
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61324401
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 61262732
3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 59405227
4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 61261610
1-cyclopropyl-2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 63350290
3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524109
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346314
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 61272827
N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 79274026
3-[[5-(2-aminopropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 115081504
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 62627840
3-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525273

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The IUPAC name of 1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (CID 62653786) is 1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.
What is the SMILES notation for 1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The canonical SMILES for 1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is COc1cccc(Cc2nc(CC(C)N)no2)c1.
What is the InChIKey of 1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The InChIKey is NTRJMXBGDJJKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(14)6-12-15-13(18-16-12)8-10-4-3-5-11(7-10)17-2/h3-5,7,9H,6,8,14H2,1-2H3.
What are the key properties of 1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine has a molecular weight of 247.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is sourced from PubChem (CID 62653786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).