[(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine

C13H19N3O — CID 125478912

IUPAC[(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine
SMILESCCCCN1OC(CN)=N[C@@H]1c1ccccc1
InChIInChI=1S/C13H19N3O/c1-2-3-9-16-13(15-12(10-14)17-16)11-7-5-4-6-8-11/h4-8,13H,2-3,9-10,14H2,1H3/t13-/m0/s1
InChIKeyOKPSJLQFICJBLI-ZDUSSCGKSA-N
MW233.31 g/mol
LogP2.09
Rot. Bonds5

About [(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine

[(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 125478912) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is [(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID125478912
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name[(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine
SMILESCCCCN1OC(CN)=N[C@@H]1c1ccccc1
InChIInChI=1S/C13H19N3O/c1-2-3-9-16-13(15-12(10-14)17-16)11-7-5-4-6-8-11/h4-8,13H,2-3,9-10,14H2,1H3/t13-/m0/s1
InChIKeyOKPSJLQFICJBLI-ZDUSSCGKSA-N
XLogP2.09
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[(3R)-3-phenyl-2-propyl-3H-1,2,4-oxadiazol-5-yl]methanamine
CID 125478850
1-[(3R)-2-benzyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 125478892
3-butyl-2-phenyl-1,3-oxazolidine
CID 17386684
(2S,3S)-1-butyl-2,3-diphenylaziridine
CID 102330733
2-amino-3-butylquinazolin-4-one
CID 71653207
(4S)-3-butyl-4-phenyl-1,3-oxazolidin-2-one
CID 134941159
N-methyl-1-[(3R)-3-phenyl-2-propan-2-yl-3H-1,2,4-oxadiazol-5-yl]methanamine
CID 125478869
1-butyl-4-phenylpiperidine-2,6-dione
CID 58822038
1,3-dibutyl-4,5-dimethyl-2-phenyl-2H-imidazole;hydroiodide
CID 174891978
2-butyl-5-phenyldiazinan-1-amine
CID 174328698
(5S)-4-butyl-5-phenyl-1,2,4-triazolidin-3-one
CID 97301803
1-butyl-3-nonadecyl-2-phenyl-2H-imidazole
CID 69390224

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine (CID 125478912) is [(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine is CCCCN1OC(CN)=N[C@@H]1c1ccccc1.
What is the InChIKey of [(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is OKPSJLQFICJBLI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-3-9-16-13(15-12(10-14)17-16)11-7-5-4-6-8-11/h4-8,13H,2-3,9-10,14H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine?
[(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 233.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-butyl-3-phenyl-3H-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 125478912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).