4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile

C14H18N2O — CID 54934420

IUPAC4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile
SMILESCOC1CCN(c2ccc(C#N)cc2C)CC1
InChIInChI=1S/C14H18N2O/c1-11-9-12(10-15)3-4-14(11)16-7-5-13(17-2)6-8-16/h3-4,9,13H,5-8H2,1-2H3
InChIKeyDSMHYJILOMNTFA-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.48
Rot. Bonds2

About 4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile

4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile (PubChem CID 54934420) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile
PubChem CID54934420
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile
SMILESCOC1CCN(c2ccc(C#N)cc2C)CC1
InChIInChI=1S/C14H18N2O/c1-11-9-12(10-15)3-4-14(11)16-7-5-13(17-2)6-8-16/h3-4,9,13H,5-8H2,1-2H3
InChIKeyDSMHYJILOMNTFA-UHFFFAOYSA-N
XLogP2.48
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile
CID 43518180
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142
3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 54933899
4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile
CID 54934181
4-methyl-3-(4-methylpiperidin-1-yl)benzonitrile
CID 79686652
3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
CID 113460391
3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile
CID 61419266
4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile
CID 162368223
N-[[4-(4-methoxypiperidin-1-yl)-3-methylphenyl]methyl]ethanamine
CID 62120152
methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate
CID 77263128
3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile
CID 93392703

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile?
The IUPAC name of 4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile (CID 54934420) is 4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile?
The canonical SMILES for 4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile is COC1CCN(c2ccc(C#N)cc2C)CC1.
What is the InChIKey of 4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile?
The InChIKey is DSMHYJILOMNTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-11-9-12(10-15)3-4-14(11)16-7-5-13(17-2)6-8-16/h3-4,9,13H,5-8H2,1-2H3.
What are the key properties of 4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile?
4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile is sourced from PubChem (CID 54934420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).