2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile

C14H17N3 — CID 125479275

IUPAC2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile
SMILESN#CCN1CC2(c3ccccc3)CCN1CC2
InChIInChI=1S/C14H17N3/c15-8-11-17-12-14(6-9-16(17)10-7-14)13-4-2-1-3-5-13/h1-5H,6-7,9-12H2
InChIKeyJWUTXZMCBSDYPC-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.77
Rot. Bonds2

About 2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile

2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile (PubChem CID 125479275) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile
PubChem CID125479275
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile
SMILESN#CCN1CC2(c3ccccc3)CCN1CC2
InChIInChI=1S/C14H17N3/c15-8-11-17-12-14(6-9-16(17)10-7-14)13-4-2-1-3-5-13/h1-5H,6-7,9-12H2
InChIKeyJWUTXZMCBSDYPC-UHFFFAOYSA-N
XLogP1.77
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(cyanomethyl)-2-methyl-4,4-diphenylpyrrolidine-2-carbonitrile
CID 122202882
CID 163665844
CID 163665844
2-[2-(2-methoxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]acetonitrile
CID 131651834
3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile
CID 21149882
2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile
CID 122139830
1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
CID 161359636
1-benzyl-2-pyridin-3-ylpyrrolidine-2-carbonitrile
CID 90115436
2-ethyl-1-methyl-3-phenylpyrrolidine-3-carbonitrile
CID 154345951
4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile
CID 21418258
4-[8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl]-2,2-dimethylbutanenitrile
CID 118662229
2-(4-benzylidenepiperidin-1-yl)acetonitrile
CID 71977121
benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 21275427

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile?
The IUPAC name of 2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile (CID 125479275) is 2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile?
The canonical SMILES for 2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile is N#CCN1CC2(c3ccccc3)CCN1CC2.
What is the InChIKey of 2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile?
The InChIKey is JWUTXZMCBSDYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c15-8-11-17-12-14(6-9-16(17)10-7-14)13-4-2-1-3-5-13/h1-5H,6-7,9-12H2.
What are the key properties of 2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile?
2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile has a molecular weight of 227.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-1,2-diazabicyclo[2.2.2]octan-2-yl)acetonitrile is sourced from PubChem (CID 125479275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).