1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile

C14H17ClN2 — CID 117024535

IUPAC1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile
SMILESCC1(C)CN(c2cccc(Cl)c2)CCC1C#N
InChIInChI=1S/C14H17ClN2/c1-14(2)10-17(7-6-11(14)9-16)13-5-3-4-12(15)8-13/h3-5,8,11H,6-7,10H2,1-2H3
InChIKeyPMQXDVRFRPMHIQ-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.72
Rot. Bonds1

About 1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile

1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile (PubChem CID 117024535) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile
PubChem CID117024535
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile
SMILESCC1(C)CN(c2cccc(Cl)c2)CCC1C#N
InChIInChI=1S/C14H17ClN2/c1-14(2)10-17(7-6-11(14)9-16)13-5-3-4-12(15)8-13/h3-5,8,11H,6-7,10H2,1-2H3
InChIKeyPMQXDVRFRPMHIQ-UHFFFAOYSA-N
XLogP3.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile
CID 117024554
1-(3-fluorophenyl)-3,3-dimethylpiperidine-4-carbonitrile
CID 117024552
1-(2,4-dimethylphenyl)-3,3-dimethylpiperidine-4-carbonitrile
CID 117024520
1-(3-chlorophenyl)-4-ethylpiperidine
CID 178142093
1-(3-chlorophenyl)-3-methyl-3-phenylpiperazine
CID 64923880
2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
CID 117024761
1-(3-chlorophenyl)azonane
CID 145391535
2-(3-chlorophenyl)-8-oxa-2-azaspiro[4.5]decane
CID 141382872
1-(3-chlorophenyl)-2,2-dimethylpyrrolidin-3-ol
CID 117016836
1-(3-chlorophenyl)-N,N-bis(2-cyanoethyl)piperidine-4-carboxamide
CID 17153115
methyl 3-(4-hydroxy-3,3-dimethylpiperidin-1-yl)benzoate
CID 117024249
3,3-dimethyl-1-(2-phenylethyl)piperidine-4-carbonitrile
CID 117024510

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile?
The IUPAC name of 1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile (CID 117024535) is 1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile is CC1(C)CN(c2cccc(Cl)c2)CCC1C#N.
What is the InChIKey of 1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile?
The InChIKey is PMQXDVRFRPMHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-14(2)10-17(7-6-11(14)9-16)13-5-3-4-12(15)8-13/h3-5,8,11H,6-7,10H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile?
1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile has a molecular weight of 248.76 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile is sourced from PubChem (CID 117024535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).