5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine

C20H31N3O2 — CID 102420099

IUPAC5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCCCCCCCCCCCCOc1ccc(-c2nnc(N)o2)cc1
InChIInChI=1S/C20H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-16-24-18-14-12-17(13-15-18)19-22-23-20(21)25-19/h12-15H,2-11,16H2,1H3,(H2,21,23)
InChIKeyFRFFAIONEPFIMH-UHFFFAOYSA-N
MW345.49 g/mol
LogP5.62
Rot. Bonds13

About 5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine

5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 102420099) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID102420099
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCCCCCCCCCCCCOc1ccc(-c2nnc(N)o2)cc1
InChIInChI=1S/C20H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-16-24-18-14-12-17(13-15-18)19-22-23-20(21)25-19/h12-15H,2-11,16H2,1H3,(H2,21,23)
InChIKeyFRFFAIONEPFIMH-UHFFFAOYSA-N
XLogP5.62
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.62
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

2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252
5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 91675556
2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole
CID 114771327
2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole
CID 50936800
2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 101367535
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
4-[(E)-2-[4-[5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenol
CID 136773205
2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 101405011
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189

Frequently Asked Questions

What is the IUPAC name of 5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine (CID 102420099) is 5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine is CCCCCCCCCCCCOc1ccc(-c2nnc(N)o2)cc1.
What is the InChIKey of 5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is FRFFAIONEPFIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-16-24-18-14-12-17(13-15-18)19-22-23-20(21)25-19/h12-15H,2-11,16H2,1H3,(H2,21,23).
What are the key properties of 5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine?
5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 345.49 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 102420099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).