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

C14H19N3O3 — CID 43630163

IUPAC1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCCC(N)c1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C14H19N3O3/c1-4-5-10(15)14-16-13(17-20-14)9-6-7-11(18-2)12(8-9)19-3/h6-8,10H,4-5,15H2,1-3H3
InChIKeyRHVOIUXFXHRYDU-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.55
Rot. Bonds6

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

1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 43630163) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID43630163
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCCC(N)c1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C14H19N3O3/c1-4-5-10(15)14-16-13(17-20-14)9-6-7-11(18-2)12(8-9)19-3/h6-8,10H,4-5,15H2,1-3H3
InChIKeyRHVOIUXFXHRYDU-UHFFFAOYSA-N
XLogP2.55
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 93251327
(1S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145066
4-[5-[(1S)-1-aminopentyl]-1,2,4-oxadiazol-3-yl]-2-methoxyphenol
CID 136718542
(1S)-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145202
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81491985
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 52994442
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832498
1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630132
1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630127
4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136999024
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 63093086
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832392

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 43630163) is 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCCC(N)c1nc(-c2ccc(OC)c(OC)c2)no1.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is RHVOIUXFXHRYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-4-5-10(15)14-16-13(17-20-14)9-6-7-11(18-2)12(8-9)19-3/h6-8,10H,4-5,15H2,1-3H3.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 277.32 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 43630163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).