4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline

C16H23NO3 — CID 79904766

IUPAC4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline
SMILESNc1ccc(COC2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C16H23NO3/c17-14-3-1-13(2-4-14)12-19-15-5-8-20-16(11-15)6-9-18-10-7-16/h1-4,15H,5-12,17H2
InChIKeyDNGGMTGAOUVRHM-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.51
Rot. Bonds3

About 4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline

4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline (PubChem CID 79904766) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline.

Molecular Properties

Compound Name4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline
PubChem CID79904766
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline
SMILESNc1ccc(COC2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C16H23NO3/c17-14-3-1-13(2-4-14)12-19-15-5-8-20-16(11-15)6-9-18-10-7-16/h1-4,15H,5-12,17H2
InChIKeyDNGGMTGAOUVRHM-UHFFFAOYSA-N
XLogP2.51
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecane
CID 86820394
O-(1,9-dioxaspiro[5.5]undecan-4-yl)hydroxylamine
CID 79894333
4-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904831
N-[(4-aminophenyl)methyl]-N-methyl-2,6-dioxaspiro[4.5]decan-9-amine
CID 79894065
2-[2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]ethanamine
CID 79908190
[3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol
CID 79894680
3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
CID 103588032
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-3-fluoroaniline
CID 104831207
2-[4-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]ethanamine
CID 79902831
[4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-3-fluorophenyl]methanol
CID 107690992
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-4-fluoroaniline
CID 79904764
2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 116549498

Frequently Asked Questions

What is the IUPAC name of 4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline?
The IUPAC name of 4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline (CID 79904766) is 4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline.
What is the SMILES notation for 4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline?
The canonical SMILES for 4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline is Nc1ccc(COC2CCOC3(CCOCC3)C2)cc1.
What is the InChIKey of 4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline?
The InChIKey is DNGGMTGAOUVRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c17-14-3-1-13(2-4-14)12-19-15-5-8-20-16(11-15)6-9-18-10-7-16/h1-4,15H,5-12,17H2.
What are the key properties of 4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline?
4-(1,9-dioxaspiro[5.5]undecan-4-yloxymethyl)aniline has a molecular weight of 277.36 g/mol, XLogP of 2.51, 3 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-yloxymethyl)aniline is sourced from PubChem (CID 79904766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).