2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline

C16H23NO2 — CID 79904915

IUPAC2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
SMILESCc1cc(OC2CCOC3(CCC3)C2)c(C)cc1N
InChIInChI=1S/C16H23NO2/c1-11-9-15(12(2)8-14(11)17)19-13-4-7-18-16(10-13)5-3-6-16/h8-9,13H,3-7,10,17H2,1-2H3
InChIKeyHRUDMSRBUNJUJX-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.37
Rot. Bonds2

About 2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline

2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline (PubChem CID 79904915) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline.

Molecular Properties

Compound Name2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
PubChem CID79904915
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
SMILESCc1cc(OC2CCOC3(CCC3)C2)c(C)cc1N
InChIInChI=1S/C16H23NO2/c1-11-9-15(12(2)8-14(11)17)19-13-4-7-18-16(10-13)5-3-6-16/h8-9,13H,3-7,10,17H2,1-2H3
InChIKeyHRUDMSRBUNJUJX-UHFFFAOYSA-N
XLogP3.37
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.37
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

4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline
CID 79898685
2-methyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79905115
8-(5-chloro-2-methylphenoxy)-5-oxaspiro[3.5]nonane
CID 79923323
8-(5-fluoro-2-methylphenoxy)-5-oxaspiro[3.5]nonane
CID 102990531
9-(5-bromo-2-methylphenoxy)-6-oxaspiro[4.5]decane
CID 107284316
4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane
CID 79906041
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-fluoro-2-methylaniline
CID 114415938
4-N,4-N-dimethyl-2-(6-oxaspiro[4.5]decan-9-yloxy)benzene-1,4-diamine
CID 79898940
3-methoxy-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79904771
2,5-difluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)aniline
CID 79905124
4-methoxy-2-(6-oxaspiro[4.5]decan-9-yloxy)aniline
CID 102702521
9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane
CID 107723955

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline?
The IUPAC name of 2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline (CID 79904915) is 2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline.
What is the SMILES notation for 2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline?
The canonical SMILES for 2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline is Cc1cc(OC2CCOC3(CCC3)C2)c(C)cc1N.
What is the InChIKey of 2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline?
The InChIKey is HRUDMSRBUNJUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-9-15(12(2)8-14(11)17)19-13-4-7-18-16(10-13)5-3-6-16/h8-9,13H,3-7,10,17H2,1-2H3.
What are the key properties of 2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline?
2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline has a molecular weight of 261.37 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline is sourced from PubChem (CID 79904915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).