N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine

C12H17Br2NO2 — CID 107742274

IUPACN-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OCOC)c(Br)c1
InChIInChI=1S/C12H17Br2NO2/c1-3-4-15-7-9-5-10(13)12(11(14)6-9)17-8-16-2/h5-6,15H,3-4,7-8H2,1-2H3
InChIKeyAIUROUUCULZKMB-UHFFFAOYSA-N
MW367.08 g/mol
LogP3.69
Rot. Bonds7

About N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine

N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine (PubChem CID 107742274) has the molecular formula C12H17Br2NO2 and a molecular weight of 367.08 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
PubChem CID107742274
Molecular FormulaC12H17Br2NO2
Molecular Weight367.08 g/mol
Exact Mass364.96
IUPAC NameN-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OCOC)c(Br)c1
InChIInChI=1S/C12H17Br2NO2/c1-3-4-15-7-9-5-10(13)12(11(14)6-9)17-8-16-2/h5-6,15H,3-4,7-8H2,1-2H3
InChIKeyAIUROUUCULZKMB-UHFFFAOYSA-N
XLogP3.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.08
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742281
1-[3,5-dibromo-4-(methoxymethoxy)phenyl]-N-methylmethanamine
CID 107741642
N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
CID 107742455
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine
CID 65365362
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743616
N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine
CID 107742293
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine
CID 107742555
N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine
CID 107742590
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744907
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine (CID 107742274) is N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(Br)c(OCOC)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is AIUROUUCULZKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2/c1-3-4-15-7-9-5-10(13)12(11(14)6-9)17-8-16-2/h5-6,15H,3-4,7-8H2,1-2H3.
What are the key properties of N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine?
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 367.08 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107742274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).