1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile

C15H19ClN2 — CID 117020289

IUPAC1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile
SMILESCc1ccc(N2CCC(C#N)CC2(C)C)cc1Cl
InChIInChI=1S/C15H19ClN2/c1-11-4-5-13(8-14(11)16)18-7-6-12(10-17)9-15(18,2)3/h4-5,8,12H,6-7,9H2,1-3H3
InChIKeyCSZNTPRQSUSWFU-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.17
Rot. Bonds1

About 1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile

1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile (PubChem CID 117020289) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile
PubChem CID117020289
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile
SMILESCc1ccc(N2CCC(C#N)CC2(C)C)cc1Cl
InChIInChI=1S/C15H19ClN2/c1-11-4-5-13(8-14(11)16)18-7-6-12(10-17)9-15(18,2)3/h4-5,8,12H,6-7,9H2,1-3H3
InChIKeyCSZNTPRQSUSWFU-UHFFFAOYSA-N
XLogP4.17
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile (CID 117020289) is 1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile is Cc1ccc(N2CCC(C#N)CC2(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile?
The InChIKey is CSZNTPRQSUSWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-11-4-5-13(8-14(11)16)18-7-6-12(10-17)9-15(18,2)3/h4-5,8,12H,6-7,9H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile?
1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile has a molecular weight of 262.78 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile is sourced from PubChem (CID 117020289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).