N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine

C13H16BrCl2NO — CID 112620249

IUPACN-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cc(C)c1OC/C(Cl)=C/Cl
InChIInChI=1S/C13H16BrCl2NO/c1-3-17-7-10-5-11(14)4-9(2)13(10)18-8-12(16)6-15/h4-6,17H,3,7-8H2,1-2H3/b12-6-
InChIKeyXKKXEQKUWRWVKW-SDQBBNPISA-N
MW353.09 g/mol
LogP4.56
Rot. Bonds6

About N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine

N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine (PubChem CID 112620249) has the molecular formula C13H16BrCl2NO and a molecular weight of 353.09 g/mol. Its IUPAC name is N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine
PubChem CID112620249
Molecular FormulaC13H16BrCl2NO
Molecular Weight353.09 g/mol
Exact Mass350.98
IUPAC NameN-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cc(C)c1OC/C(Cl)=C/Cl
InChIInChI=1S/C13H16BrCl2NO/c1-3-17-7-10-5-11(14)4-9(2)13(10)18-8-12(16)6-15/h4-6,17H,3,7-8H2,1-2H3/b12-6-
InChIKeyXKKXEQKUWRWVKW-SDQBBNPISA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.09
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine with MolForge

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Related Compounds

2-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-N-propan-2-ylacetamide
CID 115961183
N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
CID 106437113
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol
CID 112620164
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-2-methylbutan-2-ol
CID 114492362
N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 115961275
N-[[5-bromo-2-[(5-bromo-3-pyridinyl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 104796493
N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 115961197
N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-methylphenyl]methyl]ethanamine
CID 103032918
N-[[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-bromo-3-methylphenyl]methyl]ethanamine
CID 115961161
2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide
CID 112620264
N-[[5-bromo-3-methyl-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]ethanamine
CID 112640482
N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 79892169

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine (CID 112620249) is N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine is CCNCc1cc(Br)cc(C)c1OC/C(Cl)=C/Cl.
What is the InChIKey of N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine?
The InChIKey is XKKXEQKUWRWVKW-SDQBBNPISA-N. The full InChI is InChI=1S/C13H16BrCl2NO/c1-3-17-7-10-5-11(14)4-9(2)13(10)18-8-12(16)6-15/h4-6,17H,3,7-8H2,1-2H3/b12-6-.
What are the key properties of N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine?
N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine has a molecular weight of 353.09 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine is sourced from PubChem (CID 112620249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).