2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile

C17H24N2O — CID 27186867

IUPAC2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
SMILESC[C@@H]1CCN(CCCOc2ccccc2C#N)C[C@@H]1C
InChIInChI=1S/C17H24N2O/c1-14-8-10-19(13-15(14)2)9-5-11-20-17-7-4-3-6-16(17)12-18/h3-4,6-7,14-15H,5,8-11,13H2,1-2H3/t14-,15+/m1/s1
InChIKeyPAWRRFRKPOTTGM-CABCVRRESA-N
MW272.39 g/mol
LogP3.31
Rot. Bonds5

About 2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile

2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile (PubChem CID 27186867) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
PubChem CID27186867
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
SMILESC[C@@H]1CCN(CCCOc2ccccc2C#N)C[C@@H]1C
InChIInChI=1S/C17H24N2O/c1-14-8-10-19(13-15(14)2)9-5-11-20-17-7-4-3-6-16(17)12-18/h3-4,6-7,14-15H,5,8-11,13H2,1-2H3/t14-,15+/m1/s1
InChIKeyPAWRRFRKPOTTGM-CABCVRRESA-N
XLogP3.31
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102957784
2-[3-(2-methylmorpholin-4-yl)propoxy]benzonitrile
CID 43288613
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62988696
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 142658800
2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile
CID 2996447
2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile
CID 54882660
2-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714068
2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2992837
2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile
CID 82752492
2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile
CID 106669436
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394111

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile (CID 27186867) is 2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile is C[C@@H]1CCN(CCCOc2ccccc2C#N)C[C@@H]1C.
What is the InChIKey of 2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile?
The InChIKey is PAWRRFRKPOTTGM-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N2O/c1-14-8-10-19(13-15(14)2)9-5-11-20-17-7-4-3-6-16(17)12-18/h3-4,6-7,14-15H,5,8-11,13H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile?
2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 27186867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).