3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C20H30N2O — CID 54549772

IUPAC3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCCN(CC)c1ccc(NC2C(=O)C3(C)CCC2C3(C)C)cc1
InChIInChI=1S/C20H30N2O/c1-6-22(7-2)15-10-8-14(9-11-15)21-17-16-12-13-20(5,18(17)23)19(16,3)4/h8-11,16-17,21H,6-7,12-13H2,1-5H3
InChIKeyZJBYGVJXJFJADJ-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.34
Rot. Bonds5

About 3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 54549772) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID54549772
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCCN(CC)c1ccc(NC2C(=O)C3(C)CCC2C3(C)C)cc1
InChIInChI=1S/C20H30N2O/c1-6-22(7-2)15-10-8-14(9-11-15)21-17-16-12-13-20(5,18(17)23)19(16,3)4/h8-11,16-17,21H,6-7,12-13H2,1-5H3
InChIKeyZJBYGVJXJFJADJ-UHFFFAOYSA-N
XLogP4.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 54549772) is 3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CCN(CC)c1ccc(NC2C(=O)C3(C)CCC2C3(C)C)cc1.
What is the InChIKey of 3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is ZJBYGVJXJFJADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-6-22(7-2)15-10-8-14(9-11-15)21-17-16-12-13-20(5,18(17)23)19(16,3)4/h8-11,16-17,21H,6-7,12-13H2,1-5H3.
What are the key properties of 3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 314.47 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 54549772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).