4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol

C13H17N3O2 — CID 136775541

IUPAC4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol
SMILESCC(C)C[C@@H](N)c1nc(-c2ccc(O)cc2)no1
InChIInChI=1S/C13H17N3O2/c1-8(2)7-11(14)13-15-12(16-18-13)9-3-5-10(17)6-4-9/h3-6,8,11,17H,7,14H2,1-2H3/t11-/m1/s1
InChIKeyKEEREWKPWNHDRT-LLVKDONJSA-N
MW247.30 g/mol
LogP2.49
Rot. Bonds4

About 4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol

4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol (PubChem CID 136775541) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol
PubChem CID136775541
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol
SMILESCC(C)C[C@@H](N)c1nc(-c2ccc(O)cc2)no1
InChIInChI=1S/C13H17N3O2/c1-8(2)7-11(14)13-15-12(16-18-13)9-3-5-10(17)6-4-9/h3-6,8,11,17H,7,14H2,1-2H3/t11-/m1/s1
InChIKeyKEEREWKPWNHDRT-LLVKDONJSA-N
XLogP2.49
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 81492063
4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenol
CID 135912791
4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775553
(1S)-3-methyl-1-(3-quinoxalin-6-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 104881165
(1R)-1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904277
(1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832706
(1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82626741
(1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82625186
(1R)-1-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904268
3-methyl-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43099782
2-amino-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 43514739
(1S)-1-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 136820497

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol?
The IUPAC name of 4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol (CID 136775541) is 4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol.
What is the SMILES notation for 4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol?
The canonical SMILES for 4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol is CC(C)C[C@@H](N)c1nc(-c2ccc(O)cc2)no1.
What is the InChIKey of 4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol?
The InChIKey is KEEREWKPWNHDRT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(2)7-11(14)13-15-12(16-18-13)9-3-5-10(17)6-4-9/h3-6,8,11,17H,7,14H2,1-2H3/t11-/m1/s1.
What are the key properties of 4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol?
4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol has a molecular weight of 247.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol is sourced from PubChem (CID 136775541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).