(2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine

C16H22FN3O — CID 104916087

IUPAC(2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
SMILESCc1cc(-c2noc(C[C@@H](CN)CC(C)C)n2)ccc1F
InChIInChI=1S/C16H22FN3O/c1-10(2)6-12(9-18)8-15-19-16(20-21-15)13-4-5-14(17)11(3)7-13/h4-5,7,10,12H,6,8-9,18H2,1-3H3/t12-/m0/s1
InChIKeyFINMMZPDDOTVEF-LBPRGKRZSA-N
MW291.37 g/mol
LogP3.35
Rot. Bonds6

About (2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine

(2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine (PubChem CID 104916087) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is (2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name(2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
PubChem CID104916087
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name(2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
SMILESCc1cc(-c2noc(C[C@@H](CN)CC(C)C)n2)ccc1F
InChIInChI=1S/C16H22FN3O/c1-10(2)6-12(9-18)8-15-19-16(20-21-15)13-4-5-14(17)11(3)7-13/h4-5,7,10,12H,6,8-9,18H2,1-3H3/t12-/m0/s1
InChIKeyFINMMZPDDOTVEF-LBPRGKRZSA-N
XLogP3.35
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine with MolForge

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Related Compounds

4-[5-[2-(aminomethyl)-4-methylpentyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810169
2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107916319
(2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107917833
2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072269
(2S)-2-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 104916111
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348448
1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 63348447
5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 54933411
(2S)-4-methyl-2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
CID 104916138
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82616661
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63345348
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685803

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
The IUPAC name of (2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine (CID 104916087) is (2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine.
What is the SMILES notation for (2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
The canonical SMILES for (2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine is Cc1cc(-c2noc(C[C@@H](CN)CC(C)C)n2)ccc1F.
What is the InChIKey of (2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
The InChIKey is FINMMZPDDOTVEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-10(2)6-12(9-18)8-15-19-16(20-21-15)13-4-5-14(17)11(3)7-13/h4-5,7,10,12H,6,8-9,18H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
(2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine has a molecular weight of 291.37 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine is sourced from PubChem (CID 104916087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).