N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine

C13H17N3O — CID 55061768

IUPACN-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCNCCc1nc(Cc2ccc(C)cc2)no1
InChIInChI=1S/C13H17N3O/c1-10-3-5-11(6-4-10)9-12-15-13(17-16-12)7-8-14-2/h3-6,14H,7-9H2,1-2H3
InChIKeyHOHSIVGUSCHNKA-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.73
Rot. Bonds5

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

N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 55061768) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID55061768
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCNCCc1nc(Cc2ccc(C)cc2)no1
InChIInChI=1S/C13H17N3O/c1-10-3-5-11(6-4-10)9-12-15-13(17-16-12)7-8-14-2/h3-6,14H,7-9H2,1-2H3
InChIKeyHOHSIVGUSCHNKA-UHFFFAOYSA-N
XLogP1.73
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 62330251
2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62330601
3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
CID 56648292
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
CID 43152030
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62901278
N-methyl-2-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 62365728
N-ethyl-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62827855
2-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 174282518
[5-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]methanamine
CID 62504146
2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]-N-methylethanamine
CID 62745455
N-[2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 62900939
2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 113427915

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 55061768) is N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine is CNCCc1nc(Cc2ccc(C)cc2)no1.
What is the InChIKey of N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is HOHSIVGUSCHNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-3-5-11(6-4-10)9-12-15-13(17-16-12)7-8-14-2/h3-6,14H,7-9H2,1-2H3.
What are the key properties of N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 231.30 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 55061768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).