3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride

C13H17ClFN3O2 — CID 120893768

IUPAC3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
SMILESCC(N)C(C)c1nc(COc2cccc(F)c2)no1.Cl
InChIInChI=1S/C13H16FN3O2.ClH/c1-8(9(2)15)13-16-12(17-19-13)7-18-11-5-3-4-10(14)6-11;/h3-6,8-9H,7,15H2,1-2H3;1H
InChIKeyAKQGKFJBLNWWSS-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.66
Rot. Bonds5

About 3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride

3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride (PubChem CID 120893768) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is 3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride.

Molecular Properties

Compound Name3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
PubChem CID120893768
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC Name3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
SMILESCC(N)C(C)c1nc(COc2cccc(F)c2)no1.Cl
InChIInChI=1S/C13H16FN3O2.ClH/c1-8(9(2)15)13-16-12(17-19-13)7-18-11-5-3-4-10(14)6-11;/h3-6,8-9H,7,15H2,1-2H3;1H
InChIKeyAKQGKFJBLNWWSS-UHFFFAOYSA-N
XLogP2.66
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 55188676
2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 120893665
(1S)-1-[2-fluoro-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 107718894
(2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 120893766
3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63352262
(1S)-1-[4-fluoro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 78935724
5-cyclopropyl-3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 63861878
5-[(1S)-1-cyclopropylethyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 99818778
1-[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 54961430
N-methyl-2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 63561258
5-[(2R)-azetidin-2-yl]-3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazole;hydrochloride
CID 120893749
(1R)-1-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 78933139

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride?
The IUPAC name of 3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride (CID 120893768) is 3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride.
What is the SMILES notation for 3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride?
The canonical SMILES for 3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride is CC(N)C(C)c1nc(COc2cccc(F)c2)no1.Cl.
What is the InChIKey of 3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride?
The InChIKey is AKQGKFJBLNWWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2.ClH/c1-8(9(2)15)13-16-12(17-19-13)7-18-11-5-3-4-10(14)6-11;/h3-6,8-9H,7,15H2,1-2H3;1H.
What are the key properties of 3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride?
3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride has a molecular weight of 301.75 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride is sourced from PubChem (CID 120893768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).