4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile

C13H17N3 — CID 118001381

IUPAC4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
SMILESCN(C)C1CN(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C13H17N3/c1-15(2)13-9-16(10-13)8-12-5-3-11(7-14)4-6-12/h3-6,13H,8-10H2,1-2H3
InChIKeyUHBFPTDKZULROM-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.30
Rot. Bonds3

About 4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile

4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile (PubChem CID 118001381) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
PubChem CID118001381
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
SMILESCN(C)C1CN(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C13H17N3/c1-15(2)13-9-16(10-13)8-12-5-3-11(7-14)4-6-12/h3-6,13H,8-10H2,1-2H3
InChIKeyUHBFPTDKZULROM-UHFFFAOYSA-N
XLogP1.30
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile (CID 118001381) is 4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile is CN(C)C1CN(Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile?
The InChIKey is UHBFPTDKZULROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-15(2)13-9-16(10-13)8-12-5-3-11(7-14)4-6-12/h3-6,13H,8-10H2,1-2H3.
What are the key properties of 4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile?
4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 118001381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).