3,8-Diazabicyclo(3.2.1)octane, 3-(2'-(anilino)ethyl)-8-propionyl-

HCID 45837

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Basic information

CAS: 63978-10-9
Standard SMILES: CCC(=O)N1C2CCC1CN(CCNc1ccccc1)C2
InChIKey: ZGJOXLCSIYUFJN-UHFFFAOYSA-N
Molecular formula: C17H25N3O
Average molar mass: 287.4 g/mol
Monoisotopic mass: 287.19976243

Names & identifiers

Preferred name: 3,8-Diazabicyclo(3.2.1)octane, 3-(2'-(anilino)ethyl)-8-propionyl-
IUPAC: 1-[3-(2-anilinoethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
English name: 3-(2-Anilinoethyl)-8-propionyl-3,8-diazabicyclo[3.2.1]octane
Molecular formula: C17H25N3O
Molecular weight: 287.4

Names & synonyms

BRN 054167363978-10-93-(2-(Phenylamino)ethyl)-8-propionyl-3,8-diazabicyclo(3.2.1)octane3,8-Diazabicyclo(3.2.1)octane, 3-(2-(phenylamino)ethyl)-8-propionyl-5-23-03-00472 (Beilstein Handbook Reference)3,8-DIAZABICYCLO(3.2.1)OCTANE, 3-(2'-(ANILINO)ETHYL)-8-PROPIONYL-RefChem:2726711-[3-(2-anilinoethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-oneDTXSID109814573-(2-Anilinoethyl)-8-propionyl-3,8-diazabicyclo[3.2.1]octaneDB-2934601-Propanone, 1-[3-[2-(phenylamino)ethyl]-3,8-diazabicyclo[3.2.1]oct-8-yl]-

Database identifiers

CAS: 63978-10-9
PubChem CID: 45837
DTXSID: DTXSID10981457
Nikkaji: J68.399J

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 35.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 21
Formal charge: 0
Complexity: 340

Physicochemical properties

Boiling point: 487.4 · 487.4±40.0 °C(Predicted)
Density: 1.13 · 1.130±0.06 g/cm3(Predicted)
pka: 8.48 · 8.48±0.20(Predicted)

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