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

C15H21N3O2 — CID 104634360

IUPAC1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(Cc2ccc(C)cc2)n1
InChIInChI=1S/C15H21N3O2/c1-3-8-19-10-13(16)15-17-14(20-18-15)9-12-6-4-11(2)5-7-12/h4-7,13H,3,8-10,16H2,1-2H3
InChIKeyLDSMCXVCBLMFHS-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.40
Rot. Bonds7

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

1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (PubChem CID 104634360) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.

Molecular Properties

Compound Name1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
PubChem CID104634360
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(Cc2ccc(C)cc2)n1
InChIInChI=1S/C15H21N3O2/c1-3-8-19-10-13(16)15-17-14(20-18-15)9-12-6-4-11(2)5-7-12/h4-7,13H,3,8-10,16H2,1-2H3
InChIKeyLDSMCXVCBLMFHS-UHFFFAOYSA-N
XLogP2.40
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634404
1-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634320
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-propoxyethanamine
CID 104634245
1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634440
1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634478
1-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 113435486
1-[5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634267
1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 114212437
1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634413
1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 102660586
1-[5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634275
1-[5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634300

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The IUPAC name of 1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (CID 104634360) is 1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.
What is the SMILES notation for 1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The canonical SMILES for 1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is CCCOCC(N)c1noc(Cc2ccc(C)cc2)n1.
What is the InChIKey of 1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The InChIKey is LDSMCXVCBLMFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-8-19-10-13(16)15-17-14(20-18-15)9-12-6-4-11(2)5-7-12/h4-7,13H,3,8-10,16H2,1-2H3.
What are the key properties of 1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine has a molecular weight of 275.35 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is sourced from PubChem (CID 104634360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).