4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile

C16H22N2O — CID 55056789

IUPAC4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile
SMILESCCCOC1CCCN(c2cc(C)ccc2C#N)C1
InChIInChI=1S/C16H22N2O/c1-3-9-19-15-5-4-8-18(12-15)16-10-13(2)6-7-14(16)11-17/h6-7,10,15H,3-5,8-9,12H2,1-2H3
InChIKeyITRXAHHMZZVCNX-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.26
Rot. Bonds4

About 4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile

4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile (PubChem CID 55056789) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile
PubChem CID55056789
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile
SMILESCCCOC1CCCN(c2cc(C)ccc2C#N)C1
InChIInChI=1S/C16H22N2O/c1-3-9-19-15-5-4-8-18(12-15)16-10-13(2)6-7-14(16)11-17/h6-7,10,15H,3-5,8-9,12H2,1-2H3
InChIKeyITRXAHHMZZVCNX-UHFFFAOYSA-N
XLogP3.26
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methyl-2-(3-propoxypiperidin-1-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

Related Compounds

2-(3-hydroxypiperidin-1-yl)-4-methylbenzonitrile
CID 62308362
4-methyl-2-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 62306922
4-(3-ethoxypiperidin-1-yl)-2-methylbenzonitrile
CID 81281915
2-chloro-6-(3-propoxypiperidin-1-yl)pyridine-4-carbonitrile
CID 83073559
4-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 65343390
1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine
CID 81152608
1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine
CID 81148807
5-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 54985623
2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile
CID 62306632
[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]methanol
CID 81152025
4,5,6-trimethyl-2-(3-propoxypiperidin-1-yl)pyridine-3-carbonitrile
CID 135110937
2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide
CID 107928760

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile?
The IUPAC name of 4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile (CID 55056789) is 4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile.
What is the SMILES notation for 4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile?
The canonical SMILES for 4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile is CCCOC1CCCN(c2cc(C)ccc2C#N)C1.
What is the InChIKey of 4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile?
The InChIKey is ITRXAHHMZZVCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-3-9-19-15-5-4-8-18(12-15)16-10-13(2)6-7-14(16)11-17/h6-7,10,15H,3-5,8-9,12H2,1-2H3.
What are the key properties of 4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile?
4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile is sourced from PubChem (CID 55056789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).