2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone

C16H21NO3 — CID 116549498

IUPAC2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
SMILESNc1ccc(CC(=O)C2CCOC3(CCOC3)C2)cc1
InChIInChI=1S/C16H21NO3/c17-14-3-1-12(2-4-14)9-15(18)13-5-7-20-16(10-13)6-8-19-11-16/h1-4,13H,5-11,17H2
InChIKeyDKIDOWGBMRULTQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.97
Rot. Bonds3

About 2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone

2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone (PubChem CID 116549498) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
PubChem CID116549498
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
SMILESNc1ccc(CC(=O)C2CCOC3(CCOC3)C2)cc1
InChIInChI=1S/C16H21NO3/c17-14-3-1-12(2-4-14)9-15(18)13-5-7-20-16(10-13)6-8-19-11-16/h1-4,13H,5-11,17H2
InChIKeyDKIDOWGBMRULTQ-UHFFFAOYSA-N
XLogP1.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.97
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

1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone
CID 79921686
2-(3,5-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79908661
2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79908876
2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79913015
[4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 116577663
3-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)propan-1-one
CID 116550718
2-(2-chloro-4-fluorophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79908885
N-[(4-aminophenyl)methyl]-N-methyl-2,6-dioxaspiro[4.5]decan-9-amine
CID 79894065
1-(1-oxaspiro[5.5]undecan-4-yl)-2-phenylethanone
CID 79912329
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-pyridin-3-ylethanone
CID 79921687
2-(4-aminophenyl)-1-cyclopropylethanone
CID 116549622
2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
CID 79913122

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone?
The IUPAC name of 2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone (CID 116549498) is 2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone.
What is the SMILES notation for 2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone?
The canonical SMILES for 2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone is Nc1ccc(CC(=O)C2CCOC3(CCOC3)C2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone?
The InChIKey is DKIDOWGBMRULTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c17-14-3-1-12(2-4-14)9-15(18)13-5-7-20-16(10-13)6-8-19-11-16/h1-4,13H,5-11,17H2.
What are the key properties of 2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone?
2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone has a molecular weight of 275.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone is sourced from PubChem (CID 116549498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).