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

C15H20BrNO3 — CID 103588032

IUPAC3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
SMILESNc1cc(Br)cc(OC2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C15H20BrNO3/c16-11-7-12(17)9-14(8-11)20-13-1-4-19-15(10-13)2-5-18-6-3-15/h7-9,13H,1-6,10,17H2
InChIKeyPPWDEHHXJXPYCP-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.14
Rot. Bonds2

About 3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline

3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline (PubChem CID 103588032) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline.

Molecular Properties

Compound Name3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
PubChem CID103588032
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
SMILESNc1cc(Br)cc(OC2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C15H20BrNO3/c16-11-7-12(17)9-14(8-11)20-13-1-4-19-15(10-13)2-5-18-6-3-15/h7-9,13H,1-6,10,17H2
InChIKeyPPWDEHHXJXPYCP-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

5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904366
4-(3-bromo-5-fluorophenoxy)-1-oxa-9-thiaspiro[5.5]undecane
CID 81332278
4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline
CID 79898685
8-(3-bromophenoxy)-5-oxaspiro[3.5]nonane
CID 79906398
4-(5-bromo-2-fluorophenoxy)-1,9-dioxaspiro[5.5]undecane
CID 114672924
9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane
CID 107723955
4-(2-bromophenoxy)-1,9-dioxaspiro[5.5]undecane
CID 79905383
3-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904555
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-4-fluoroaniline
CID 79904764
2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 107077160
3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile
CID 79905653
9-(3-bromo-4-fluorophenoxy)-2,6-dioxaspiro[4.5]decane
CID 83231233

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline?
The IUPAC name of 3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline (CID 103588032) is 3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline.
What is the SMILES notation for 3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline?
The canonical SMILES for 3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline is Nc1cc(Br)cc(OC2CCOC3(CCOCC3)C2)c1.
What is the InChIKey of 3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline?
The InChIKey is PPWDEHHXJXPYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-11-7-12(17)9-14(8-11)20-13-1-4-19-15(10-13)2-5-18-6-3-15/h7-9,13H,1-6,10,17H2.
What are the key properties of 3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline?
3-bromo-5-(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 3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline is sourced from PubChem (CID 103588032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).