1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

C17H22BrN3O2 — CID 120867821

IUPAC1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(C2(c3ccc(Br)cc3)CCOCC2)n1
InChIInChI=1S/C17H22BrN3O2/c1-12(19-2)11-15-20-16(23-21-15)17(7-9-22-10-8-17)13-3-5-14(18)6-4-13/h3-6,12,19H,7-11H2,1-2H3
InChIKeyAVUGUUULAPSJPQ-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.08
Rot. Bonds5

About 1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (PubChem CID 120867821) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
PubChem CID120867821
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(C2(c3ccc(Br)cc3)CCOCC2)n1
InChIInChI=1S/C17H22BrN3O2/c1-12(19-2)11-15-20-16(23-21-15)17(7-9-22-10-8-17)13-3-5-14(18)6-4-13/h3-6,12,19H,7-11H2,1-2H3
InChIKeyAVUGUUULAPSJPQ-UHFFFAOYSA-N
XLogP3.08
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[5-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120868305
1-[5-[1-(4-chlorophenyl)cyclopentyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120869326
1-[5-[1-(3-fluorophenyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120869381
N-methyl-1-[5-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120868974
N-methyl-1-[5-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120867345
N-methyl-1-[5-[1-(2-methylphenyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120867807
3-(2-methylpropyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,2,4-oxadiazole
CID 154748305
5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole
CID 86962939
4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 115914045
4-[1-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 115914033
1-[5-[1-(4-chlorophenyl)sulfonylcyclopentyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866148
2-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]-1-morpholin-4-ylethanone;hydrochloride
CID 120865628

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (CID 120867821) is 1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is CNC(C)Cc1noc(C2(c3ccc(Br)cc3)CCOCC2)n1.
What is the InChIKey of 1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The InChIKey is AVUGUUULAPSJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-12(19-2)11-15-20-16(23-21-15)17(7-9-22-10-8-17)13-3-5-14(18)6-4-13/h3-6,12,19H,7-11H2,1-2H3.
What are the key properties of 1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine has a molecular weight of 380.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 120867821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).