1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine

C16H20BrNOS — CID 107559151

IUPAC1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
SMILESCNCc1ccc(COc2ccc(Br)cc2C(C)C)s1
InChIInChI=1S/C16H20BrNOS/c1-11(2)15-8-12(17)4-7-16(15)19-10-14-6-5-13(20-14)9-18-3/h4-8,11,18H,9-10H2,1-3H3
InChIKeyJUAGJDGTRBAQHW-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.93
Rot. Bonds6

About 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine

1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine (PubChem CID 107559151) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
PubChem CID107559151
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC Name1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
SMILESCNCc1ccc(COc2ccc(Br)cc2C(C)C)s1
InChIInChI=1S/C16H20BrNOS/c1-11(2)15-8-12(17)4-7-16(15)19-10-14-6-5-13(20-14)9-18-3/h4-8,11,18H,9-10H2,1-3H3
InChIKeyJUAGJDGTRBAQHW-UHFFFAOYSA-N
XLogP4.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-[(4-bromo-2-chlorophenoxy)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107558694
1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine
CID 115402794
(1S)-1-[5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]ethanamine
CID 78937365
1-[4-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947555
N-[[2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-yl]methyl]ethanamine
CID 115402761
1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol
CID 115401723
1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947360
1-[5-[(4-bromo-3,5-dimethylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
CID 107726394
1-[5-[(5-bromo-3-pyridinyl)oxymethyl]thiophen-2-yl]-N-methylmethanamine
CID 107558966
[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanamine
CID 115402732
4-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiadiazol-5-amine
CID 113303014
5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-3-methyl-1,2-oxazole
CID 115401922

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine (CID 107559151) is 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine is CNCc1ccc(COc2ccc(Br)cc2C(C)C)s1.
What is the InChIKey of 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine?
The InChIKey is JUAGJDGTRBAQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-11(2)15-8-12(17)4-7-16(15)19-10-14-6-5-13(20-14)9-18-3/h4-8,11,18H,9-10H2,1-3H3.
What are the key properties of 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine?
1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine has a molecular weight of 354.31 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 107559151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).