1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C15H21BrClN3O2 — CID 120866254

IUPAC1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(C(C)Oc2ccc(C)cc2Br)n1.Cl
InChIInChI=1S/C15H20BrN3O2.ClH/c1-9-5-6-13(12(16)7-9)20-11(3)15-18-14(19-21-15)8-10(2)17-4;/h5-7,10-11,17H,8H2,1-4H3;1H
InChIKeyRUGZKYUHBFLMJU-UHFFFAOYSA-N
MW390.71 g/mol
LogP3.85
Rot. Bonds6

About 1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120866254) has the molecular formula C15H21BrClN3O2 and a molecular weight of 390.71 g/mol. Its IUPAC name is 1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120866254
Molecular FormulaC15H21BrClN3O2
Molecular Weight390.71 g/mol
Exact Mass389.05
IUPAC Name1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(C(C)Oc2ccc(C)cc2Br)n1.Cl
InChIInChI=1S/C15H20BrN3O2.ClH/c1-9-5-6-13(12(16)7-9)20-11(3)15-18-14(19-21-15)8-10(2)17-4;/h5-7,10-11,17H,8H2,1-4H3;1H
InChIKeyRUGZKYUHBFLMJU-UHFFFAOYSA-N
XLogP3.85
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.71
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[1-(2-bromophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868882
1-[5-[1-(2,3-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868131
1-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865529
5-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-2-(methoxymethyl)pyrimidin-4-amine
CID 75458025
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868063
1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867055
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 114015509
1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865332
N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869477
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115078997
1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867848
1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867262

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120866254) is 1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(C(C)Oc2ccc(C)cc2Br)n1.Cl.
What is the InChIKey of 1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is RUGZKYUHBFLMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2.ClH/c1-9-5-6-13(12(16)7-9)20-11(3)15-18-14(19-21-15)8-10(2)17-4;/h5-7,10-11,17H,8H2,1-4H3;1H.
What are the key properties of 1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 390.71 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120866254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).