2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine

C12H13Br2N3O2 — CID 107739556

IUPAC2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine
SMILESCc1nonc1COc1c(Br)cc(CCN)cc1Br
InChIInChI=1S/C12H13Br2N3O2/c1-7-11(17-19-16-7)6-18-12-9(13)4-8(2-3-15)5-10(12)14/h4-5H,2-3,6,15H2,1H3
InChIKeyAGOJDWCOHSGNCE-UHFFFAOYSA-N
MW391.06 g/mol
LogP2.98
Rot. Bonds5

About 2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine

2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine (PubChem CID 107739556) has the molecular formula C12H13Br2N3O2 and a molecular weight of 391.06 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine
PubChem CID107739556
Molecular FormulaC12H13Br2N3O2
Molecular Weight391.06 g/mol
Exact Mass388.94
IUPAC Name2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine
SMILESCc1nonc1COc1c(Br)cc(CCN)cc1Br
InChIInChI=1S/C12H13Br2N3O2/c1-7-11(17-19-16-7)6-18-12-9(13)4-8(2-3-15)5-10(12)14/h4-5H,2-3,6,15H2,1H3
InChIKeyAGOJDWCOHSGNCE-UHFFFAOYSA-N
XLogP2.98
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.06
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dibromo-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 107739575
[5-bromo-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 112619895
2-[3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-5-methoxyphenyl]ethanamine
CID 60905184
2-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]ethanamine
CID 107739438
2-[3,5-dibromo-4-(1,3-thiazol-5-ylmethoxy)phenyl]ethanamine
CID 107739564
ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate
CID 107739477
2-[3-bromo-5-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethanamine
CID 60905967
2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 107739678
2-[3,5-dibromo-4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
CID 107739418
2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739433
2-[3,5-dibromo-4-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739499
4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739632

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine?
The IUPAC name of 2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine (CID 107739556) is 2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine?
The canonical SMILES for 2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine is Cc1nonc1COc1c(Br)cc(CCN)cc1Br.
What is the InChIKey of 2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine?
The InChIKey is AGOJDWCOHSGNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O2/c1-7-11(17-19-16-7)6-18-12-9(13)4-8(2-3-15)5-10(12)14/h4-5H,2-3,6,15H2,1H3.
What are the key properties of 2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine?
2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine has a molecular weight of 391.06 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 107739556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).