1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C15H18N2O2 — CID 14068937

IUPAC1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIInChI=1S/C15H18N2O2/c1-2-3-8-17-13(18)12-9-15(12,14(17)19)10-4-6-11(16)7-5-10/h4-7,12H,2-3,8-9,16H2,1H3
InChIKeyFXKAFJRRPFOCON-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.70
Rot. Bonds4

About 1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione

1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 14068937) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID14068937
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIInChI=1S/C15H18N2O2/c1-2-3-8-17-13(18)12-9-15(12,14(17)19)10-4-6-11(16)7-5-10/h4-7,12H,2-3,8-9,16H2,1H3
InChIKeyFXKAFJRRPFOCON-UHFFFAOYSA-N
XLogP1.70
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 14068937) is 1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CCCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O.
What is the InChIKey of 1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is FXKAFJRRPFOCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-3-8-17-13(18)12-9-15(12,14(17)19)10-4-6-11(16)7-5-10/h4-7,12H,2-3,8-9,16H2,1H3.
What are the key properties of 1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 258.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-butyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 14068937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).