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

C12H15N3O2 — CID 91675556

IUPAC5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCCCCOc1cccc(-c2nnc(N)o2)c1
InChIInChI=1S/C12H15N3O2/c1-2-3-7-16-10-6-4-5-9(8-10)11-14-15-12(13)17-11/h4-6,8H,2-3,7H2,1H3,(H2,13,15)
InChIKeyAAAHJGDQBGTHHV-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.50
Rot. Bonds5

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

5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 91675556) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID91675556
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCCCCOc1cccc(-c2nnc(N)o2)c1
InChIInChI=1S/C12H15N3O2/c1-2-3-7-16-10-6-4-5-9(8-10)11-14-15-12(13)17-11/h4-6,8H,2-3,7H2,1H3,(H2,13,15)
InChIKeyAAAHJGDQBGTHHV-UHFFFAOYSA-N
XLogP2.50
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.50
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

5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 102420099
2-(4-butoxyphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 56697618
2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine
CID 96663966
3-butoxy-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4525703
methyl 5-(3-propoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112618867
2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole
CID 62919503
N-[[5-(3-propoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62919697
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
5-(3-butoxyphenyl)-2-(chloromethyl)-1,3-oxazole
CID 102543629
5-[3-(methylamino)phenyl]-1,3,4-oxadiazol-2-amine
CID 82468792

Frequently Asked Questions

What is the IUPAC name of 5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine (CID 91675556) is 5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine is CCCCOc1cccc(-c2nnc(N)o2)c1.
What is the InChIKey of 5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is AAAHJGDQBGTHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-3-7-16-10-6-4-5-9(8-10)11-14-15-12(13)17-11/h4-6,8H,2-3,7H2,1H3,(H2,13,15).
What are the key properties of 5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine?
5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 233.27 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 91675556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).