3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine

C15H21N3O2 — CID 116743875

IUPAC3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
SMILESCCOC(c1ccccc1)c1noc(CCCNC)n1
InChIInChI=1S/C15H21N3O2/c1-3-19-14(12-8-5-4-6-9-12)15-17-13(20-18-15)10-7-11-16-2/h4-6,8-9,14,16H,3,7,10-11H2,1-2H3
InChIKeyKSFYCOQYDCIXQW-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.35
Rot. Bonds8

About 3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine

3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine (PubChem CID 116743875) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
PubChem CID116743875
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
SMILESCCOC(c1ccccc1)c1noc(CCCNC)n1
InChIInChI=1S/C15H21N3O2/c1-3-19-14(12-8-5-4-6-9-12)15-17-13(20-18-15)10-7-11-16-2/h4-6,8-9,14,16H,3,7,10-11H2,1-2H3
InChIKeyKSFYCOQYDCIXQW-UHFFFAOYSA-N
XLogP2.35
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.35
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

[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66490998
3-[ethoxy(phenyl)methyl]-N-propyl-1,2,4-oxadiazol-5-amine
CID 116778251
(1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899946
1-cyclopropyl-2-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 116780574
4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 116744207
2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 64539003
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
CID 43152030
[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66490997
3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 116702582
2-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 116743922
(1S)-3-amino-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837365
[1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutyl]methanamine
CID 116743869

Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine (CID 116743875) is 3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine is CCOC(c1ccccc1)c1noc(CCCNC)n1.
What is the InChIKey of 3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The InChIKey is KSFYCOQYDCIXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-19-14(12-8-5-4-6-9-12)15-17-13(20-18-15)10-7-11-16-2/h4-6,8-9,14,16H,3,7,10-11H2,1-2H3.
What are the key properties of 3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine has a molecular weight of 275.35 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 116743875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).