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

C15H21Br2NO2 — CID 107742249

IUPACN-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCC2CCOCC2)c(Br)c1
InChIInChI=1S/C15H21Br2NO2/c1-2-18-9-12-7-13(16)15(14(17)8-12)20-10-11-3-5-19-6-4-11/h7-8,11,18H,2-6,9-10H2,1H3
InChIKeyBPZOHYDLZOUNQJ-UHFFFAOYSA-N
MW407.15 g/mol
LogP4.13
Rot. Bonds6

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

N-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine (PubChem CID 107742249) has the molecular formula C15H21Br2NO2 and a molecular weight of 407.15 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine
PubChem CID107742249
Molecular FormulaC15H21Br2NO2
Molecular Weight407.15 g/mol
Exact Mass404.99
IUPAC NameN-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCC2CCOCC2)c(Br)c1
InChIInChI=1S/C15H21Br2NO2/c1-2-18-9-12-7-13(16)15(14(17)8-12)20-10-11-3-5-19-6-4-11/h7-8,11,18H,2-6,9-10H2,1H3
InChIKeyBPZOHYDLZOUNQJ-UHFFFAOYSA-N
XLogP4.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine (CID 107742249) is N-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine is CCNCc1cc(Br)c(OCC2CCOCC2)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine?
The InChIKey is BPZOHYDLZOUNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO2/c1-2-18-9-12-7-13(16)15(14(17)8-12)20-10-11-3-5-19-6-4-11/h7-8,11,18H,2-6,9-10H2,1H3.
What are the key properties of N-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine?
N-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine has a molecular weight of 407.15 g/mol, XLogP of 4.13, 6 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-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 107742249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).