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

C14H19N3O3 — CID 79799127

IUPAC2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C14H19N3O3/c1-5-14(2,15)13-16-12(17-20-13)9-6-7-10(18-3)11(8-9)19-4/h6-8H,5,15H2,1-4H3
InChIKeySYCAPIXNEFGTBV-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.34
Rot. Bonds5

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

2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 79799127) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID79799127
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C14H19N3O3/c1-5-14(2,15)13-16-12(17-20-13)9-6-7-10(18-3)11(8-9)19-4/h6-8H,5,15H2,1-4H3
InChIKeySYCAPIXNEFGTBV-UHFFFAOYSA-N
XLogP2.34
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798934
4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136967993
3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326088
[4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 120893337
2-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 81491734
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43630163
5-tert-butyl-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,2,4-oxadiazole
CID 46052916
3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide
CID 42581145
2-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798166
(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 93251327
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114
3-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 46342168

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 79799127) is 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CCC(C)(N)c1nc(-c2ccc(OC)c(OC)c2)no1.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is SYCAPIXNEFGTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-5-14(2,15)13-16-12(17-20-13)9-6-7-10(18-3)11(8-9)19-4/h6-8H,5,15H2,1-4H3.
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 277.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 79799127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).