3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile

C15H21N3O — CID 153277604

IUPAC3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile
SMILESCN(C)C[C@H]1CNCC[C@]1(O)c1cccc(C#N)c1
InChIInChI=1S/C15H21N3O/c1-18(2)11-14-10-17-7-6-15(14,19)13-5-3-4-12(8-13)9-16/h3-5,8,14,17,19H,6-7,10-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyVDZCTTFWSRLHCG-CABCVRRESA-N
MW259.35 g/mol
LogP0.92
Rot. Bonds3

About 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile

3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile (PubChem CID 153277604) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile
PubChem CID153277604
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile
SMILESCN(C)C[C@H]1CNCC[C@]1(O)c1cccc(C#N)c1
InChIInChI=1S/C15H21N3O/c1-18(2)11-14-10-17-7-6-15(14,19)13-5-3-4-12(8-13)9-16/h3-5,8,14,17,19H,6-7,10-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyVDZCTTFWSRLHCG-CABCVRRESA-N
XLogP0.92
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile?
The IUPAC name of 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile (CID 153277604) is 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile?
The canonical SMILES for 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile is CN(C)C[C@H]1CNCC[C@]1(O)c1cccc(C#N)c1.
What is the InChIKey of 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile?
The InChIKey is VDZCTTFWSRLHCG-CABCVRRESA-N. The full InChI is InChI=1S/C15H21N3O/c1-18(2)11-14-10-17-7-6-15(14,19)13-5-3-4-12(8-13)9-16/h3-5,8,14,17,19H,6-7,10-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile?
3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile is sourced from PubChem (CID 153277604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).