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

C13H17N3O — CID 114183364

IUPACN-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESCc1ccc(C)c(CNCCc2ncon2)c1
InChIInChI=1S/C13H17N3O/c1-10-3-4-11(2)12(7-10)8-14-6-5-13-15-9-17-16-13/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyCUEVHUGCXNSGKY-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.02
Rot. Bonds5

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

N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine (PubChem CID 114183364) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
PubChem CID114183364
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESCc1ccc(C)c(CNCCc2ncon2)c1
InChIInChI=1S/C13H17N3O/c1-10-3-4-11(2)12(7-10)8-14-6-5-13-15-9-17-16-13/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyCUEVHUGCXNSGKY-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183458
N-[(2,5-dichlorophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106395947
N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396479
N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183475
1-(2,5-dimethylphenoxy)-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propan-2-ol
CID 106400654
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183418
N-benzyl-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396500
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106395688
N-[(3-chloro-4-pyridinyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106400953
N-[(6-methyl-2-pyridinyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106400795
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]propan-1-amine
CID 106395589
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106400820

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine (CID 114183364) is N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine is Cc1ccc(C)c(CNCCc2ncon2)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The InChIKey is CUEVHUGCXNSGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-3-4-11(2)12(7-10)8-14-6-5-13-15-9-17-16-13/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine has a molecular weight of 231.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine is sourced from PubChem (CID 114183364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).