N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine

C15H17Br2NOS — CID 115961197

IUPACN-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cc(C)c1OCc1cc(Br)cs1
InChIInChI=1S/C15H17Br2NOS/c1-3-18-7-11-5-12(16)4-10(2)15(11)19-8-14-6-13(17)9-20-14/h4-6,9,18H,3,7-8H2,1-2H3
InChIKeyYGTYUTQHZKORKO-UHFFFAOYSA-N
MW419.18 g/mol
LogP5.27
Rot. Bonds6

About N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine

N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine (PubChem CID 115961197) has the molecular formula C15H17Br2NOS and a molecular weight of 419.18 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine
PubChem CID115961197
Molecular FormulaC15H17Br2NOS
Molecular Weight419.18 g/mol
Exact Mass416.94
IUPAC NameN-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cc(C)c1OCc1cc(Br)cs1
InChIInChI=1S/C15H17Br2NOS/c1-3-18-7-11-5-12(16)4-10(2)15(11)19-8-14-6-13(17)9-20-14/h4-6,9,18H,3,7-8H2,1-2H3
InChIKeyYGTYUTQHZKORKO-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.18
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine with MolForge

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Related Compounds

N-[[5-bromo-3-methyl-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]ethanamine
CID 112640482
N-[[5-bromo-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]methyl]ethanamine
CID 115961178
N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]ethanamine
CID 63498834
N-[[5-bromo-3-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]ethanamine
CID 115961239
N-[[5-bromo-2-[(5-bromo-3-pyridinyl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 104796493
N-[[5-bromo-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 115961132
N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 115961275
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-2-methylbutan-2-ol
CID 114492362
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol
CID 112620164
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid
CID 63530518
N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-fluorophenyl]methyl]ethanamine
CID 107695728
N-[[5-bromo-3-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]ethanamine
CID 115961186

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine (CID 115961197) is N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine is CCNCc1cc(Br)cc(C)c1OCc1cc(Br)cs1.
What is the InChIKey of N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine?
The InChIKey is YGTYUTQHZKORKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NOS/c1-3-18-7-11-5-12(16)4-10(2)15(11)19-8-14-6-13(17)9-20-14/h4-6,9,18H,3,7-8H2,1-2H3.
What are the key properties of N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine?
N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine has a molecular weight of 419.18 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine is sourced from PubChem (CID 115961197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).