5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline

C15H20BrNO3 — CID 79904366

IUPAC5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
SMILESNc1cc(Br)ccc1OC1CCOC2(CCOCC2)C1
InChIInChI=1S/C15H20BrNO3/c16-11-1-2-14(13(17)9-11)20-12-3-6-19-15(10-12)4-7-18-8-5-15/h1-2,9,12H,3-8,10,17H2
InChIKeyJIDIRDDRGPEMHT-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.14
Rot. Bonds2

About 5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline

5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline (PubChem CID 79904366) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline.

Molecular Properties

Compound Name5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
PubChem CID79904366
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
SMILESNc1cc(Br)ccc1OC1CCOC2(CCOCC2)C1
InChIInChI=1S/C15H20BrNO3/c16-11-1-2-14(13(17)9-11)20-12-3-6-19-15(10-12)4-7-18-8-5-15/h1-2,9,12H,3-8,10,17H2
InChIKeyJIDIRDDRGPEMHT-UHFFFAOYSA-N
XLogP3.14
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-2-fluorophenoxy)-1,9-dioxaspiro[5.5]undecane
CID 114672924
3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile
CID 79898675
4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline
CID 79898685
5-bromo-2-(oxetan-3-yloxy)aniline
CID 115669715
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-4-fluoroaniline
CID 79904764
2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-methoxyaniline
CID 79904832
3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
CID 103588032
4-(2-bromophenoxy)-1,9-dioxaspiro[5.5]undecane
CID 79905383
4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane
CID 79906041
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzenesulfonamide
CID 79900573
9-(5-bromo-2-methylphenoxy)-6-oxaspiro[4.5]decane
CID 107284316
5-bromo-2-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 79905392

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline?
The IUPAC name of 5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline (CID 79904366) is 5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline.
What is the SMILES notation for 5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline?
The canonical SMILES for 5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline is Nc1cc(Br)ccc1OC1CCOC2(CCOCC2)C1.
What is the InChIKey of 5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline?
The InChIKey is JIDIRDDRGPEMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-11-1-2-14(13(17)9-11)20-12-3-6-19-15(10-12)4-7-18-8-5-15/h1-2,9,12H,3-8,10,17H2.
What are the key properties of 5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline?
5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline has a molecular weight of 342.23 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline is sourced from PubChem (CID 79904366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).