N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine

C15H23Br2NO3 — CID 107744687

IUPACN-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCCCOc1c(Br)cc(CNCCOC)cc1Br
InChIInChI=1S/C15H23Br2NO3/c1-19-6-3-4-7-21-15-13(16)9-12(10-14(15)17)11-18-5-8-20-2/h9-10,18H,3-8,11H2,1-2H3
InChIKeyYTWSDOIKIUMAHB-UHFFFAOYSA-N
MW425.16 g/mol
LogP3.75
Rot. Bonds11

About N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine

N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 107744687) has the molecular formula C15H23Br2NO3 and a molecular weight of 425.16 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID107744687
Molecular FormulaC15H23Br2NO3
Molecular Weight425.16 g/mol
Exact Mass423.00
IUPAC NameN-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCCCOc1c(Br)cc(CNCCOC)cc1Br
InChIInChI=1S/C15H23Br2NO3/c1-19-6-3-4-7-21-15-13(16)9-12(10-14(15)17)11-18-5-8-20-2/h9-10,18H,3-8,11H2,1-2H3
InChIKeyYTWSDOIKIUMAHB-UHFFFAOYSA-N
XLogP3.75
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.16
LogP ≤ 53.75
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-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744907
N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744660
2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 107744697
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743703
2-[2-bromo-6-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 55218721
2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 107744887
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225545
N-[[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-methoxyethanamine
CID 63057850
N-[(3,5-dimethyl-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 63062027
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742274

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine (CID 107744687) is N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine is COCCCCOc1c(Br)cc(CNCCOC)cc1Br.
What is the InChIKey of N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is YTWSDOIKIUMAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO3/c1-19-6-3-4-7-21-15-13(16)9-12(10-14(15)17)11-18-5-8-20-2/h9-10,18H,3-8,11H2,1-2H3.
What are the key properties of N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 425.16 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107744687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).