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

C16H22N2O — CID 117024761

IUPAC2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
SMILESCOc1cccc(N2CCC(CC#N)C(C)(C)C2)c1
InChIInChI=1S/C16H22N2O/c1-16(2)12-18(10-8-13(16)7-9-17)14-5-4-6-15(11-14)19-3/h4-6,11,13H,7-8,10,12H2,1-3H3
InChIKeyYADJWOADIDBUQA-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.46
Rot. Bonds3

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

2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile (PubChem CID 117024761) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
PubChem CID117024761
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
SMILESCOc1cccc(N2CCC(CC#N)C(C)(C)C2)c1
InChIInChI=1S/C16H22N2O/c1-16(2)12-18(10-8-13(16)7-9-17)14-5-4-6-15(11-14)19-3/h4-6,11,13H,7-8,10,12H2,1-3H3
InChIKeyYADJWOADIDBUQA-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

Analyze 2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile 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-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
CID 117024762
2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]ethanol
CID 117024701
[1-(3-bromophenyl)-3,3-dimethylpiperidin-4-yl]methanol
CID 117024971
1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile
CID 117024535
2-[1-(3-fluorophenyl)-3,3-dimethylpiperidin-4-yl]ethanamine
CID 117024822
1-(3-fluorophenyl)-3,3-dimethylpiperidine-4-carbonitrile
CID 117024552
2-[3,3-dimethyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetonitrile
CID 117024733
3-(fluoromethyl)-1-(3-methoxyphenyl)piperidin-3-amine
CID 115042632
6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95290155
1-(3-methoxyphenyl)azepane
CID 57276431
2-[4-(3-methoxyphenyl)piperazin-1-yl]cyclopentane-1-carbonitrile
CID 43291800
4-[4-(aminomethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile
CID 117024904

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile (CID 117024761) is 2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile is COc1cccc(N2CCC(CC#N)C(C)(C)C2)c1.
What is the InChIKey of 2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile?
The InChIKey is YADJWOADIDBUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2)12-18(10-8-13(16)7-9-17)14-5-4-6-15(11-14)19-3/h4-6,11,13H,7-8,10,12H2,1-3H3.
What are the key properties of 2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile?
2-[1-(3-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-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 117024761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).