1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine

C13H16BrN3O2 — CID 102947565

IUPAC1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OCc1nonc1C
InChIInChI=1S/C13H16BrN3O2/c1-8(15-3)11-5-4-10(14)6-13(11)18-7-12-9(2)16-19-17-12/h4-6,8,15H,7H2,1-3H3
InChIKeyMRRSYVZZRVXNLK-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.00
Rot. Bonds5

About 1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine

1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine (PubChem CID 102947565) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine
PubChem CID102947565
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OCc1nonc1C
InChIInChI=1S/C13H16BrN3O2/c1-8(15-3)11-5-4-10(14)6-13(11)18-7-12-9(2)16-19-17-12/h4-6,8,15H,7H2,1-3H3
InChIKeyMRRSYVZZRVXNLK-UHFFFAOYSA-N
XLogP3.00
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-methylethanamine
CID 102947520
1-[4-bromo-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]-N-methylethanamine
CID 102947315
1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947360
1-[4-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947555
1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine
CID 102947591
1-[4-bromo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-N-methylethanamine
CID 102947525
1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine
CID 102947422
1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylethanamine
CID 102947338
1-[4-bromo-2-[(1-methylimidazol-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947321
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 82975373
1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 102947327
(1S)-1-[4-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanol
CID 82001492

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine (CID 102947565) is 1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine is CNC(C)c1ccc(Br)cc1OCc1nonc1C.
What is the InChIKey of 1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine?
The InChIKey is MRRSYVZZRVXNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-8(15-3)11-5-4-10(14)6-13(11)18-7-12-9(2)16-19-17-12/h4-6,8,15H,7H2,1-3H3.
What are the key properties of 1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine?
1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine has a molecular weight of 326.19 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-N-methylethanamine is sourced from PubChem (CID 102947565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).