4-[3-(3,7-Diazabicyclo[3.3.1]non-3-yl)-2-hydroxypropoxy]benzonitrile

HCID 21701946

Notes Reactions

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Basic information

CAS: 227940-73-0
Standard SMILES: N#Cc1ccc(OCC(O)CN2CC3CNCC(C3)C2)cc1
InChIKey: DLQGGZNCJPLPQJ-UHFFFAOYSA-N
Molecular formula: C17H23N3O2
Average molar mass: 301.4 g/mol
Monoisotopic mass: 301.17902698

Names & identifiers

Preferred name: 4-[3-(3,7-Diazabicyclo[3.3.1]non-3-yl)-2-hydroxypropoxy]benzonitrile
IUPAC: 4-[3-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile

Names & synonyms

4-[3-(3,7-Diazabicyclo[3.3.1]non-3-yl)-2-hydroxypropoxy]benzonitrileSCHEMBL6619551SCHEMBL6998323DLQGGZNCJPLPQJ-UHFFFAOYSA-NDTXSID801159571227940-73-04-[3-(3,7-Diazabicyclo[3.3.1 ]non-3-yl)-2-hydroxypropoxy]benzonitrile4-[3-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile

Database identifiers

CAS: 227940-73-0
PubChem CID: 21701946
DTXSID: DTXSID801159571

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 68.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 22
Formal charge: 0
Complexity: 388

Related reactions

6 records

New reaction record

HRID 91609As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 665784As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1596433As productuspto-grants-2001_09

HRID 1596436As reactantuspto-grants-2001_09

HRID 1596463As reactantuspto-grants-2001_09

HRID 2350591As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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