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

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Related Compounds

3-[3-[(dimethylamino)methyl]-4-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]benzonitrile
CID 135240667
3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile
CID 146223858
3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile
CID 125426912
3-ethyl-4-(3-fluorophenyl)piperidin-4-ol
CID 114510409
4-(3,4-dimethylphenyl)-3-ethylpiperidin-4-ol
CID 114510413
3-(1-hydroxycyclobutyl)benzonitrile
CID 141367616
(3S,4R)-4-(3-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol
CID 827341
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol
CID 15050165
3-(1-methylcyclopentyl)benzonitrile
CID 23371913
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride
CID 122156861
(E)-N-[1-(3-cyanophenyl)cyclopropyl]-4-(dimethylamino)but-2-enamide
CID 146097715

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).