3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline

C15H19Br2NO2 — CID 102896135

IUPAC3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
SMILESNc1cc(Br)c(OCC2CCC3(CCCC3)O2)c(Br)c1
InChIInChI=1S/C15H19Br2NO2/c16-12-7-10(18)8-13(17)14(12)19-9-11-3-6-15(20-11)4-1-2-5-15/h7-8,11H,1-6,9,18H2
InChIKeyUHXKMCCAIAZVMG-UHFFFAOYSA-N
MW405.13 g/mol
LogP4.66
Rot. Bonds3

About 3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline

3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline (PubChem CID 102896135) has the molecular formula C15H19Br2NO2 and a molecular weight of 405.13 g/mol. Its IUPAC name is 3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline.

Molecular Properties

Compound Name3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
PubChem CID102896135
Molecular FormulaC15H19Br2NO2
Molecular Weight405.13 g/mol
Exact Mass402.98
IUPAC Name3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
SMILESNc1cc(Br)c(OCC2CCC3(CCCC3)O2)c(Br)c1
InChIInChI=1S/C15H19Br2NO2/c16-12-7-10(18)8-13(17)14(12)19-9-11-3-6-15(20-11)4-1-2-5-15/h7-8,11H,1-6,9,18H2
InChIKeyUHXKMCCAIAZVMG-UHFFFAOYSA-N
XLogP4.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.13
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896125
2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898765
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898787
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898771
3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896191
2-[(3-bromophenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102898159
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
CID 102898163
2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 107284220
4-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896120
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile
CID 102898035
4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896119
3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898227

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline?
The IUPAC name of 3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline (CID 102896135) is 3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline.
What is the SMILES notation for 3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline?
The canonical SMILES for 3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline is Nc1cc(Br)c(OCC2CCC3(CCCC3)O2)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline?
The InChIKey is UHXKMCCAIAZVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO2/c16-12-7-10(18)8-13(17)14(12)19-9-11-3-6-15(20-11)4-1-2-5-15/h7-8,11H,1-6,9,18H2.
What are the key properties of 3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline?
3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline has a molecular weight of 405.13 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline is sourced from PubChem (CID 102896135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).