N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine

C15H18BrNO2S — CID 63060308

IUPACN-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Br)c1OCc1cccs1
InChIInChI=1S/C15H18BrNO2S/c1-18-8-7-17-10-12-4-2-6-14(16)15(12)19-11-13-5-3-9-20-13/h2-6,9,17H,7-8,10-11H2,1H3
InChIKeySXDFKSATTQCWFW-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.83
Rot. Bonds8

About N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63060308) has the molecular formula C15H18BrNO2S and a molecular weight of 356.29 g/mol. Its IUPAC name is N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID63060308
Molecular FormulaC15H18BrNO2S
Molecular Weight356.29 g/mol
Exact Mass355.02
IUPAC NameN-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Br)c1OCc1cccs1
InChIInChI=1S/C15H18BrNO2S/c1-18-8-7-17-10-12-4-2-6-14(16)15(12)19-11-13-5-3-9-20-13/h2-6,9,17H,7-8,10-11H2,1H3
InChIKeySXDFKSATTQCWFW-UHFFFAOYSA-N
XLogP3.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63059944
N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961780
N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63058523
[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methanamine
CID 61389559
N-[[3-bromo-2-(2-ethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 55219306
N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63059411
N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 63059055
N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63060490
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115513226
2-[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]ethanamine
CID 61391970
2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 55147795
N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63774723

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (CID 63060308) is N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(Br)c1OCc1cccs1.
What is the InChIKey of N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is SXDFKSATTQCWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2S/c1-18-8-7-17-10-12-4-2-6-14(16)15(12)19-11-13-5-3-9-20-13/h2-6,9,17H,7-8,10-11H2,1H3.
What are the key properties of N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 356.29 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63060308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).