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

C14H21Br2NO2 — CID 107742112

IUPACN-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCCCCOC)c(Br)c1
InChIInChI=1S/C14H21Br2NO2/c1-3-17-10-11-8-12(15)14(13(16)9-11)19-7-5-4-6-18-2/h8-9,17H,3-7,10H2,1-2H3
InChIKeyONNGTWQXASBUDS-UHFFFAOYSA-N
MW395.14 g/mol
LogP4.13
Rot. Bonds9

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

N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine (PubChem CID 107742112) has the molecular formula C14H21Br2NO2 and a molecular weight of 395.14 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
PubChem CID107742112
Molecular FormulaC14H21Br2NO2
Molecular Weight395.14 g/mol
Exact Mass392.99
IUPAC NameN-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCCCCOC)c(Br)c1
InChIInChI=1S/C14H21Br2NO2/c1-3-17-10-11-8-12(15)14(13(16)9-11)19-7-5-4-6-18-2/h8-9,17H,3-7,10H2,1-2H3
InChIKeyONNGTWQXASBUDS-UHFFFAOYSA-N
XLogP4.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.14
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-2-methoxyethanamine
CID 107744687
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743703
N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine
CID 107742221
2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 107742092
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744907
N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine
CID 65365362
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225545
N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10289318
N-[[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]methyl]ethanamine
CID 107742111

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine (CID 107742112) is N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine is CCNCc1cc(Br)c(OCCCCOC)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine?
The InChIKey is ONNGTWQXASBUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br2NO2/c1-3-17-10-11-8-12(15)14(13(16)9-11)19-7-5-4-6-18-2/h8-9,17H,3-7,10H2,1-2H3.
What are the key properties of N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine?
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine has a molecular weight of 395.14 g/mol, XLogP of 4.13, 9 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-(4-methoxybutoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 107742112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).