1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine

C13H13BrClNOS — CID 61390194

IUPAC1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cccc(Br)c1OCc1ccc(Cl)s1
InChIInChI=1S/C13H13BrClNOS/c1-16-7-9-3-2-4-11(14)13(9)17-8-10-5-6-12(15)18-10/h2-6,16H,7-8H2,1H3
InChIKeyBGJRPXGKZLOFDQ-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.46
Rot. Bonds5

About 1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine

1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine (PubChem CID 61390194) has the molecular formula C13H13BrClNOS and a molecular weight of 346.68 g/mol. Its IUPAC name is 1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
PubChem CID61390194
Molecular FormulaC13H13BrClNOS
Molecular Weight346.68 g/mol
Exact Mass344.96
IUPAC Name1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cccc(Br)c1OCc1ccc(Cl)s1
InChIInChI=1S/C13H13BrClNOS/c1-16-7-9-3-2-4-11(14)13(9)17-8-10-5-6-12(15)18-10/h2-6,16H,7-8H2,1H3
InChIKeyBGJRPXGKZLOFDQ-UHFFFAOYSA-N
XLogP4.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741708
1-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethoxyphenyl]-N-methylmethanamine
CID 60889448
1-[2-[(5-bromothiophen-2-yl)methoxy]-3-ethoxyphenyl]-N-methylmethanamine
CID 60882456
2-bromo-5-[[2-bromo-6-(chloromethyl)phenoxy]methyl]thiophene
CID 63534198
2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-5-chlorothiophene
CID 112614144
1-[3-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 61390155
N-[[2-[(5-chlorothiophen-2-yl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
CID 60882838
1-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 60882194
1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine
CID 61390299
1-[3-bromo-2-(2-methylpropoxy)phenyl]-N-methylmethanamine
CID 61389671
1-[3-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]-N-methylmethanamine
CID 61390263
2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene
CID 55224001

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine (CID 61390194) is 1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine is CNCc1cccc(Br)c1OCc1ccc(Cl)s1.
What is the InChIKey of 1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine?
The InChIKey is BGJRPXGKZLOFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNOS/c1-16-7-9-3-2-4-11(14)13(9)17-8-10-5-6-12(15)18-10/h2-6,16H,7-8H2,1H3.
What are the key properties of 1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine?
1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine has a molecular weight of 346.68 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 61390194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).