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

C13H17N3O — CID 62342943

IUPACN-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCNCc1noc(-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C13H17N3O/c1-4-14-8-12-15-13(17-16-12)11-6-5-9(2)10(3)7-11/h5-7,14H,4,8H2,1-3H3
InChIKeyBXFSPEVKFLCRSW-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.46
Rot. Bonds4

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

N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine (PubChem CID 62342943) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
PubChem CID62342943
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCNCc1noc(-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C13H17N3O/c1-4-14-8-12-15-13(17-16-12)11-6-5-9(2)10(3)7-11/h5-7,14H,4,8H2,1-3H3
InChIKeyBXFSPEVKFLCRSW-UHFFFAOYSA-N
XLogP2.46
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine (CID 62342943) is N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine is CCNCc1noc(-c2ccc(C)c(C)c2)n1.
What is the InChIKey of N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The InChIKey is BXFSPEVKFLCRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-14-8-12-15-13(17-16-12)11-6-5-9(2)10(3)7-11/h5-7,14H,4,8H2,1-3H3.
What are the key properties of N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine has a molecular weight of 231.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 62342943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).