N-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline

C16H23N3O2 — CID 116702383

IUPACN-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline
SMILESCCCC(OCC)c1noc(CNc2ccc(C)cc2)n1
InChIInChI=1S/C16H23N3O2/c1-4-6-14(20-5-2)16-18-15(21-19-16)11-17-13-9-7-12(3)8-10-13/h7-10,14,17H,4-6,11H2,1-3H3
InChIKeyVONXJWAMUBLPPS-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.87
Rot. Bonds8

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

N-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline (PubChem CID 116702383) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline
PubChem CID116702383
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline
SMILESCCCC(OCC)c1noc(CNc2ccc(C)cc2)n1
InChIInChI=1S/C16H23N3O2/c1-4-6-14(20-5-2)16-18-15(21-19-16)11-17-13-9-7-12(3)8-10-13/h7-10,14,17H,4-6,11H2,1-3H3
InChIKeyVONXJWAMUBLPPS-UHFFFAOYSA-N
XLogP3.87
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methanol
CID 116732822
2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 116702358
1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 116733200
4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenol
CID 116701803
2-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 116702297
3-(1-ethoxybutyl)-N-ethyl-1,2,4-oxadiazol-5-amine
CID 116730902
(1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565568
N-[[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 116702156
2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 116702182
5-bromo-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
CID 71995955
4-methyl-N-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 60836264
2-[4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]anilino]ethanol
CID 116702620

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline?
The IUPAC name of N-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline (CID 116702383) is N-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline.
What is the SMILES notation for N-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline?
The canonical SMILES for N-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline is CCCC(OCC)c1noc(CNc2ccc(C)cc2)n1.
What is the InChIKey of N-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline?
The InChIKey is VONXJWAMUBLPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-6-14(20-5-2)16-18-15(21-19-16)11-17-13-9-7-12(3)8-10-13/h7-10,14,17H,4-6,11H2,1-3H3.
What are the key properties of N-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline?
N-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline has a molecular weight of 289.38 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline is sourced from PubChem (CID 116702383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).