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

C15H21N3O3 — CID 103399514

IUPAC(1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1nc(-c2cc(OC)cc(OC)c2)no1
InChIInChI=1S/C15H21N3O3/c1-5-9(2)13(16)15-17-14(18-21-15)10-6-11(19-3)8-12(7-10)20-4/h6-9,13H,5,16H2,1-4H3/t9?,13-/m0/s1
InChIKeyKQGFPFISFSUSQS-NCWAPJAISA-N
MW291.35 g/mol
LogP2.80
Rot. Bonds6

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

(1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 103399514) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID103399514
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1nc(-c2cc(OC)cc(OC)c2)no1
InChIInChI=1S/C15H21N3O3/c1-5-9(2)13(16)15-17-14(18-21-15)10-6-11(19-3)8-12(7-10)20-4/h6-9,13H,5,16H2,1-4H3/t9?,13-/m0/s1
InChIKeyKQGFPFISFSUSQS-NCWAPJAISA-N
XLogP2.80
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 103399515
2-methyl-1-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 62715364
(1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900276
(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 29047795
2-methyl-1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43622133
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 43152100
2-methyl-1-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43627786
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008
2-methyl-1-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65196341
(1S,2S)-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 106789684
1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 83281006
(1S)-2-methyl-1-(3-quinolin-6-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 104900102

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of (1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 103399514) is (1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CCC(C)[C@H](N)c1nc(-c2cc(OC)cc(OC)c2)no1.
What is the InChIKey of (1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is KQGFPFISFSUSQS-NCWAPJAISA-N. The full InChI is InChI=1S/C15H21N3O3/c1-5-9(2)13(16)15-17-14(18-21-15)10-6-11(19-3)8-12(7-10)20-4/h6-9,13H,5,16H2,1-4H3/t9?,13-/m0/s1.
What are the key properties of (1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
(1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 291.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 103399514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).