2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile

C16H22N2O — CID 117024762

IUPAC2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
SMILESCOc1ccc(N2CCC(CC#N)C(C)(C)C2)cc1
InChIInChI=1S/C16H22N2O/c1-16(2)12-18(11-9-13(16)8-10-17)14-4-6-15(19-3)7-5-14/h4-7,13H,8-9,11-12H2,1-3H3
InChIKeyYNKUTMJYKIFJGY-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.46
Rot. Bonds3

About 2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile

2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile (PubChem CID 117024762) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
PubChem CID117024762
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
SMILESCOc1ccc(N2CCC(CC#N)C(C)(C)C2)cc1
InChIInChI=1S/C16H22N2O/c1-16(2)12-18(11-9-13(16)8-10-17)14-4-6-15(19-3)7-5-14/h4-7,13H,8-9,11-12H2,1-3H3
InChIKeyYNKUTMJYKIFJGY-UHFFFAOYSA-N
XLogP3.46
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
CID 117024761
1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-amine
CID 117024391
4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile
CID 117024904
[1-(4-ethoxyphenyl)-3,3-dimethylpiperidin-4-yl]methanamine
CID 117024891
2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]ethanol
CID 117024701
[1-(4-bromophenyl)-3,3-dimethylpiperidin-4-yl]methanol
CID 117024959
2-[3,3-dimethyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetonitrile
CID 117024733
1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile
CID 117017222
1-(4-methoxyphenyl)piperidin-4-amine;hydrochloride
CID 57363410
2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile
CID 116817716
1-[1-(4-methoxyphenyl)piperidin-4-yl]ethanamine
CID 139509898
1-(2,4-dimethoxyphenyl)-3,3-dimethylpiperidin-4-ol
CID 117024245

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile (CID 117024762) is 2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile is COc1ccc(N2CCC(CC#N)C(C)(C)C2)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile?
The InChIKey is YNKUTMJYKIFJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2)12-18(11-9-13(16)8-10-17)14-4-6-15(19-3)7-5-14/h4-7,13H,8-9,11-12H2,1-3H3.
What are the key properties of 2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile?
2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile has a molecular weight of 258.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 117024762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).