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

C17H25NO3 — CID 79898685

IUPAC4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline
SMILESCc1cc(OC2CCOC3(CCOCC3)C2)c(C)cc1N
InChIInChI=1S/C17H25NO3/c1-12-10-16(13(2)9-15(12)18)21-14-3-6-20-17(11-14)4-7-19-8-5-17/h9-10,14H,3-8,11,18H2,1-2H3
InChIKeyHXBYWQMEDXCCAI-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.99
Rot. Bonds2

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

4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline (PubChem CID 79898685) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline.

Molecular Properties

Compound Name4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline
PubChem CID79898685
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline
SMILESCc1cc(OC2CCOC3(CCOCC3)C2)c(C)cc1N
InChIInChI=1S/C17H25NO3/c1-12-10-16(13(2)9-15(12)18)21-14-3-6-20-17(11-14)4-7-19-8-5-17/h9-10,14H,3-8,11,18H2,1-2H3
InChIKeyHXBYWQMEDXCCAI-UHFFFAOYSA-N
XLogP2.99
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.99
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

2,5-dimethyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79904915
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-fluoro-2-methylaniline
CID 114415938
5-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904366
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-4-fluoroaniline
CID 79904764
3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile
CID 79898675
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
9-(5-bromo-2-methylphenoxy)-6-oxaspiro[4.5]decane
CID 107284316
2-methyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79905115
4-(5-bromo-2-fluorophenoxy)-1,9-dioxaspiro[5.5]undecane
CID 114672924
4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane
CID 79906041
4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane
CID 79900248

Frequently Asked Questions

What is the IUPAC name of 4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline?
The IUPAC name of 4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline (CID 79898685) is 4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline.
What is the SMILES notation for 4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline?
The canonical SMILES for 4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline is Cc1cc(OC2CCOC3(CCOCC3)C2)c(C)cc1N.
What is the InChIKey of 4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline?
The InChIKey is HXBYWQMEDXCCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-10-16(13(2)9-15(12)18)21-14-3-6-20-17(11-14)4-7-19-8-5-17/h9-10,14H,3-8,11,18H2,1-2H3.
What are the key properties of 4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline?
4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline has a molecular weight of 291.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline is sourced from PubChem (CID 79898685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).