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

C14H18Br2N4O — CID 107739678

IUPAC2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
SMILESCC(C)n1ncnc1COc1c(Br)cc(CCN)cc1Br
InChIInChI=1S/C14H18Br2N4O/c1-9(2)20-13(18-8-19-20)7-21-14-11(15)5-10(3-4-17)6-12(14)16/h5-6,8-9H,3-4,7,17H2,1-2H3
InChIKeyZXFLZDOUKNIIPY-UHFFFAOYSA-N
MW418.13 g/mol
LogP3.46
Rot. Bonds6

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

2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine (PubChem CID 107739678) has the molecular formula C14H18Br2N4O and a molecular weight of 418.13 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
PubChem CID107739678
Molecular FormulaC14H18Br2N4O
Molecular Weight418.13 g/mol
Exact Mass415.98
IUPAC Name2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
SMILESCC(C)n1ncnc1COc1c(Br)cc(CCN)cc1Br
InChIInChI=1S/C14H18Br2N4O/c1-9(2)20-13(18-8-19-20)7-21-14-11(15)5-10(3-4-17)6-12(14)16/h5-6,8-9H,3-4,7,17H2,1-2H3
InChIKeyZXFLZDOUKNIIPY-UHFFFAOYSA-N
XLogP3.46
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.13
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79881908
2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 115962621
5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
CID 79888041
2-[3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 115957641
5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole
CID 83233379
5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
CID 112613661
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
2-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]ethanamine
CID 107739438
2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739433
2-[3,5-dibromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 107739556
2-(3,5-dibromo-4-butan-2-yloxyphenyl)ethanamine
CID 107739581
2-[3,5-dibromo-4-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739499

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The IUPAC name of 2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine (CID 107739678) is 2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The canonical SMILES for 2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine is CC(C)n1ncnc1COc1c(Br)cc(CCN)cc1Br.
What is the InChIKey of 2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The InChIKey is ZXFLZDOUKNIIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N4O/c1-9(2)20-13(18-8-19-20)7-21-14-11(15)5-10(3-4-17)6-12(14)16/h5-6,8-9H,3-4,7,17H2,1-2H3.
What are the key properties of 2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine has a molecular weight of 418.13 g/mol, XLogP of 3.46, 6 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-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 107739678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).