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

C15H21N3O2 — CID 104900276

IUPAC(1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(-c2ccc(OC)c(C)c2)no1
InChIInChI=1S/C15H21N3O2/c1-5-9(2)13(16)15-17-14(18-20-15)11-6-7-12(19-4)10(3)8-11/h6-9,13H,5,16H2,1-4H3/t9-,13-/m0/s1
InChIKeyUBCOGOXRUSCFPF-ZANVPECISA-N
MW275.35 g/mol
LogP3.10
Rot. Bonds5

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

(1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 104900276) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID104900276
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(-c2ccc(OC)c(C)c2)no1
InChIInChI=1S/C15H21N3O2/c1-5-9(2)13(16)15-17-14(18-20-15)11-6-7-12(19-4)10(3)8-11/h6-9,13H,5,16H2,1-4H3/t9-,13-/m0/s1
InChIKeyUBCOGOXRUSCFPF-ZANVPECISA-N
XLogP3.10
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901771
(1S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145066
2-methyl-1-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 62715364
(1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 103399514
(1S,2S)-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 106789684
(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 29047795
1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 83281006
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 43152100
(1S)-2-methyl-1-(3-quinolin-6-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 104900102
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43630163
(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 93251327
(1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900335

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of (1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 104900276) is (1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for (1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CC[C@H](C)[C@H](N)c1nc(-c2ccc(OC)c(C)c2)no1.
What is the InChIKey of (1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is UBCOGOXRUSCFPF-ZANVPECISA-N. The full InChI is InChI=1S/C15H21N3O2/c1-5-9(2)13(16)15-17-14(18-20-15)11-6-7-12(19-4)10(3)8-11/h6-9,13H,5,16H2,1-4H3/t9-,13-/m0/s1.
What are the key properties of (1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
(1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 275.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 104900276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).