5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine

C13H18N4O2 — CID 107811752

IUPAC5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESCCCC(OC)c1noc(-c2cc(N)cc(N)c2)n1
InChIInChI=1S/C13H18N4O2/c1-3-4-11(18-2)12-16-13(19-17-12)8-5-9(14)7-10(15)6-8/h5-7,11H,3-4,14-15H2,1-2H3
InChIKeyYATXSGHLMKLLBE-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.39
Rot. Bonds5

About 5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine

5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (PubChem CID 107811752) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
PubChem CID107811752
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESCCCC(OC)c1noc(-c2cc(N)cc(N)c2)n1
InChIInChI=1S/C13H18N4O2/c1-3-4-11(18-2)12-16-13(19-17-12)8-5-9(14)7-10(15)6-8/h5-7,11H,3-4,14-15H2,1-2H3
InChIKeyYATXSGHLMKLLBE-UHFFFAOYSA-N
XLogP2.39
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702452
2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813831
2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 116702518
4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136983312
5-ethyl-3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 116702712
5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702480
3-(1-methoxybutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
CID 154760139
4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 116702488
3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116704839
2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 116702670
2-[4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]anilino]ethanol
CID 116702620
5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811747

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The IUPAC name of 5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (CID 107811752) is 5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The canonical SMILES for 5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is CCCC(OC)c1noc(-c2cc(N)cc(N)c2)n1.
What is the InChIKey of 5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The InChIKey is YATXSGHLMKLLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-3-4-11(18-2)12-16-13(19-17-12)8-5-9(14)7-10(15)6-8/h5-7,11H,3-4,14-15H2,1-2H3.
What are the key properties of 5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine has a molecular weight of 262.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is sourced from PubChem (CID 107811752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).