3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one

C17H23NO2 — CID 116603291

IUPAC3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one
SMILESNc1cccc(CCC(=O)C2CCOC3(CCC3)C2)c1
InChIInChI=1S/C17H23NO2/c18-15-4-1-3-13(11-15)5-6-16(19)14-7-10-20-17(12-14)8-2-9-17/h1,3-4,11,14H,2,5-10,12,18H2
InChIKeyPGDPBYVVANRRED-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.12
Rot. Bonds4

About 3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one

3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one (PubChem CID 116603291) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one
PubChem CID116603291
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one
SMILESNc1cccc(CCC(=O)C2CCOC3(CCC3)C2)c1
InChIInChI=1S/C17H23NO2/c18-15-4-1-3-13(11-15)5-6-16(19)14-7-10-20-17(12-14)8-2-9-17/h1,3-4,11,14H,2,5-10,12,18H2
InChIKeyPGDPBYVVANRRED-UHFFFAOYSA-N
XLogP3.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one?
The IUPAC name of 3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one (CID 116603291) is 3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one.
What is the SMILES notation for 3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one?
The canonical SMILES for 3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one is Nc1cccc(CCC(=O)C2CCOC3(CCC3)C2)c1.
What is the InChIKey of 3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one?
The InChIKey is PGDPBYVVANRRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c18-15-4-1-3-13(11-15)5-6-16(19)14-7-10-20-17(12-14)8-2-9-17/h1,3-4,11,14H,2,5-10,12,18H2.
What are the key properties of 3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one?
3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one has a molecular weight of 273.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one is sourced from PubChem (CID 116603291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).