N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine

C13H20BrNO2S — CID 113473381

IUPACN-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)ccc1OCCSC
InChIInChI=1S/C13H20BrNO2S/c1-16-6-5-15-10-11-9-12(14)3-4-13(11)17-7-8-18-2/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyZVJLRXXCYKXDKA-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.93
Rot. Bonds9

About N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 113473381) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID113473381
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC NameN-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)ccc1OCCSC
InChIInChI=1S/C13H20BrNO2S/c1-16-6-5-15-10-11-9-12(14)3-4-13(11)17-7-8-18-2/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyZVJLRXXCYKXDKA-UHFFFAOYSA-N
XLogP2.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.93
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-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639267
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639376
N-[[5-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63058034
N-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 60712933
N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 63057016
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053957
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-propan-2-ylacetamide
CID 63056502
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-carbamoylacetamide
CID 63056501
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide
CID 63058368

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine (CID 113473381) is N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Br)ccc1OCCSC.
What is the InChIKey of N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is ZVJLRXXCYKXDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-16-6-5-15-10-11-9-12(14)3-4-13(11)17-7-8-18-2/h3-4,9,15H,5-8,10H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 334.28 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 113473381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).