N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine

C16H20BrNO2S — CID 115961780

IUPACN-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)cc(C)c1OCc1cccs1
InChIInChI=1S/C16H20BrNO2S/c1-12-8-14(17)9-13(10-18-5-6-19-2)16(12)20-11-15-4-3-7-21-15/h3-4,7-9,18H,5-6,10-11H2,1-2H3
InChIKeyYHYSIXOFZRVPEE-UHFFFAOYSA-N
MW370.31 g/mol
LogP4.13
Rot. Bonds8

About N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 115961780) has the molecular formula C16H20BrNO2S and a molecular weight of 370.31 g/mol. Its IUPAC name is N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID115961780
Molecular FormulaC16H20BrNO2S
Molecular Weight370.31 g/mol
Exact Mass369.04
IUPAC NameN-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)cc(C)c1OCc1cccs1
InChIInChI=1S/C16H20BrNO2S/c1-12-8-14(17)9-13(10-18-5-6-19-2)16(12)20-11-15-4-3-7-21-15/h3-4,7-9,18H,5-6,10-11H2,1-2H3
InChIKeyYHYSIXOFZRVPEE-UHFFFAOYSA-N
XLogP4.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 54.13
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-[[5-bromo-3-methyl-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115961325
N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63060308
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 112620536
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 104805545
N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961747
N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
CID 106437113
N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63059944
N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 115961197
N-[(5-bromo-3-methyl-2-pentan-3-yloxyphenyl)methyl]-2-methoxyethanamine
CID 115961744
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]-N-ethylacetamide
CID 115961792
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine
CID 29228055

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (CID 115961780) is N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Br)cc(C)c1OCc1cccs1.
What is the InChIKey of N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is YHYSIXOFZRVPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2S/c1-12-8-14(17)9-13(10-18-5-6-19-2)16(12)20-11-15-4-3-7-21-15/h3-4,7-9,18H,5-6,10-11H2,1-2H3.
What are the key properties of N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 370.31 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 115961780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).