3,8-Diazabicyclo(3.2.1)octane, 8-(2'-(p-aminobenzoyloxy)ethyl)-3-methyl-

HCID 45836

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Basic information

CAS: 63978-09-6
Standard SMILES: CN1CC2CCC(C1)N2CCOC(=O)c1ccc(N)cc1
InChIKey: SYVNKOFCGRDUIF-UHFFFAOYSA-N
Molecular formula: C16H23N3O2
Average molar mass: 289.37 g/mol
Monoisotopic mass: 289.17902698

Names & identifiers

Preferred name: 3,8-Diazabicyclo(3.2.1)octane, 8-(2'-(p-aminobenzoyloxy)ethyl)-3-methyl-
IUPAC: 2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethyl 4-aminobenzoate
English name: 8-[2-(p-Aminobenzoyloxy)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane
Molecular formula: C16H23N3O2
Molecular weight: 289.37

Names & synonyms

BRN 053957663978-09-68-(2'-(p-Aminobenzoyloxy)ethyl)-3-methyl-3,8-diazabicyclo(3.2.1)octane3,8-DIAZABICYCLO(3.2.1)OCTANE, 8-(2'-(p-AMINOBENZOYLOXY)ETHYL)-3-METHYL-RefChem:2727122-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethyl 4-aminobenzoateDTXSID509814568-[2-(p-Aminobenzoyloxy)ethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane3,8-Diazabicyclo[3.2.1]octane-8-ethanol, 3-methyl-, 8-(4-aminobenzoate)

Database identifiers

CAS: 63978-09-6
PubChem CID: 45836
DTXSID: DTXSID50981456
Nikkaji: J68.398A

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 58.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 21
Formal charge: 0
Complexity: 355

Physicochemical properties

Boiling point: 448 · 448.0±35.0 °C(Predicted)
Density: 1.17 · 1.170±0.06 g/cm3(Predicted)
pka: 8.29 · 8.29±0.20(Predicted)

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