3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C14H19N3O2 — CID 80539968

IUPAC3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCOc1cccc(-c2noc(C(C)CCN)n2)c1
InChIInChI=1S/C14H19N3O2/c1-3-18-12-6-4-5-11(9-12)13-16-14(19-17-13)10(2)7-8-15/h4-6,9-10H,3,7-8,15H2,1-2H3
InChIKeyYDRQPXLQUJGGGK-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.59
Rot. Bonds6

About 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 80539968) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID80539968
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCOc1cccc(-c2noc(C(C)CCN)n2)c1
InChIInChI=1S/C14H19N3O2/c1-3-18-12-6-4-5-11(9-12)13-16-14(19-17-13)10(2)7-8-15/h4-6,9-10H,3,7-8,15H2,1-2H3
InChIKeyYDRQPXLQUJGGGK-UHFFFAOYSA-N
XLogP2.59
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-1-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 43519296
3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346032
5-chloro-3-(3-ethoxyphenyl)-1,2,4-oxadiazole
CID 60984808
4-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63346128
3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
CID 145378566
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685787
2-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62957229
5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole
CID 131981288
1-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63348720
3-amino-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 114006924
2-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 62818337
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539787

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 80539968) is 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCOc1cccc(-c2noc(C(C)CCN)n2)c1.
What is the InChIKey of 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is YDRQPXLQUJGGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-18-12-6-4-5-11(9-12)13-16-14(19-17-13)10(2)7-8-15/h4-6,9-10H,3,7-8,15H2,1-2H3.
What are the key properties of 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 261.32 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 80539968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).