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

C14H19N3O — CID 80540050

IUPAC3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCc1cccc(Cc2noc(C(C)CCN)n2)c1
InChIInChI=1S/C14H19N3O/c1-10-4-3-5-12(8-10)9-13-16-14(18-17-13)11(2)6-7-15/h3-5,8,11H,6-7,9,15H2,1-2H3
InChIKeyYZCNVXHIKAXFFK-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.42
Rot. Bonds5

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

3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 80540050) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID80540050
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCc1cccc(Cc2noc(C(C)CCN)n2)c1
InChIInChI=1S/C14H19N3O/c1-10-4-3-5-12(8-10)9-13-16-14(18-17-13)11(2)6-7-15/h3-5,8,11H,6-7,9,15H2,1-2H3
InChIKeyYZCNVXHIKAXFFK-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539945
4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106524258
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540137
2-methoxy-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 114144520
(1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965432
N,4-dimethyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63351247
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540106
4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345504
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63351206
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540079
4-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685809
2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55105697

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 80540050) is 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine is Cc1cccc(Cc2noc(C(C)CCN)n2)c1.
What is the InChIKey of 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is YZCNVXHIKAXFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-10-4-3-5-12(8-10)9-13-16-14(18-17-13)11(2)6-7-15/h3-5,8,11H,6-7,9,15H2,1-2H3.
What are the key properties of 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 245.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 80540050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).