1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C15H19BrClN3O2 — CID 120867848

IUPAC1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(/C=C/c2cc(Br)ccc2OC)n1.Cl
InChIInChI=1S/C15H18BrN3O2.ClH/c1-10(17-2)8-14-18-15(21-19-14)7-4-11-9-12(16)5-6-13(11)20-3;/h4-7,9-10,17H,8H2,1-3H3;1H/b7-4+;
InChIKeyFCRNEAOSOAGYJL-KQGICBIGSA-N
MW388.69 g/mol
LogP3.58
Rot. Bonds6

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

1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120867848) has the molecular formula C15H19BrClN3O2 and a molecular weight of 388.69 g/mol. Its IUPAC name is 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120867848
Molecular FormulaC15H19BrClN3O2
Molecular Weight388.69 g/mol
Exact Mass387.03
IUPAC Name1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(/C=C/c2cc(Br)ccc2OC)n1.Cl
InChIInChI=1S/C15H18BrN3O2.ClH/c1-10(17-2)8-14-18-15(21-19-14)7-4-11-9-12(16)5-6-13(11)20-3;/h4-7,9-10,17H,8H2,1-3H3;1H/b7-4+;
InChIKeyFCRNEAOSOAGYJL-KQGICBIGSA-N
XLogP3.58
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.69
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865999
1-[5-[(E)-2-(2,5-dichlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865585
1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862498
1-[5-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865510
1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867262
2-methoxy-N-methyl-5-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride
CID 120867400
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866083
5-chloro-2-methoxy-N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]aniline;hydrochloride
CID 120865950
1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866254
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 46528616
1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865345
N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869503

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120867848) is 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(/C=C/c2cc(Br)ccc2OC)n1.Cl.
What is the InChIKey of 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is FCRNEAOSOAGYJL-KQGICBIGSA-N. The full InChI is InChI=1S/C15H18BrN3O2.ClH/c1-10(17-2)8-14-18-15(21-19-14)7-4-11-9-12(16)5-6-13(11)20-3;/h4-7,9-10,17H,8H2,1-3H3;1H/b7-4+;.
What are the key properties of 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 388.69 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120867848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).