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

C13H17N3O — CID 115079264

IUPACN-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCNCCCc1noc(-c2cccc(C)c2)n1
InChIInChI=1S/C13H17N3O/c1-10-5-3-6-11(9-10)13-15-12(16-17-13)7-4-8-14-2/h3,5-6,9,14H,4,7-8H2,1-2H3
InChIKeyQZUAUFYYCMUMCA-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.20
Rot. Bonds5

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

N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 115079264) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID115079264
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCNCCCc1noc(-c2cccc(C)c2)n1
InChIInChI=1S/C13H17N3O/c1-10-5-3-6-11(9-10)13-15-12(16-17-13)7-4-8-14-2/h3,5-6,9,14H,4,7-8H2,1-2H3
InChIKeyQZUAUFYYCMUMCA-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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

3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 59395695
N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133730
3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489
3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine
CID 115079419
N-methyl-5-(3-methylphenyl)-1,2,4-oxadiazol-3-amine
CID 56924173
3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine
CID 42691823
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 43466307
2-[3-[3-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenol
CID 137002850
3-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133725
4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
CID 61035214
N-methyl-2-[5-(2-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 106754029
(3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol
CID 79420529

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 115079264) is N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CNCCCc1noc(-c2cccc(C)c2)n1.
What is the InChIKey of N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is QZUAUFYYCMUMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-5-3-6-11(9-10)13-15-12(16-17-13)7-4-8-14-2/h3,5-6,9,14H,4,7-8H2,1-2H3.
What are the key properties of N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 231.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 115079264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).