1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone

C15H21N3O — CID 142395454

IUPAC1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(c3ccc(N)cc3)CC2)C1
InChIInChI=1S/C15H21N3O/c1-12(19)18-10-15(11-18)6-8-17(9-7-15)14-4-2-13(16)3-5-14/h2-5H,6-11,16H2,1H3
InChIKeyJUANDESWXLCNJB-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.72
Rot. Bonds1

About 1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone

1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone (PubChem CID 142395454) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
PubChem CID142395454
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(c3ccc(N)cc3)CC2)C1
InChIInChI=1S/C15H21N3O/c1-12(19)18-10-15(11-18)6-8-17(9-7-15)14-4-2-13(16)3-5-14/h2-5H,6-11,16H2,1H3
InChIKeyJUANDESWXLCNJB-UHFFFAOYSA-N
XLogP1.72
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?
The IUPAC name of 1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone (CID 142395454) is 1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone.
What is the SMILES notation for 1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?
The canonical SMILES for 1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone is CC(=O)N1CC2(CCN(c3ccc(N)cc3)CC2)C1.
What is the InChIKey of 1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?
The InChIKey is JUANDESWXLCNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-12(19)18-10-15(11-18)6-8-17(9-7-15)14-4-2-13(16)3-5-14/h2-5H,6-11,16H2,1H3.
What are the key properties of 1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?
1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone has a molecular weight of 259.35 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone is sourced from PubChem (CID 142395454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).