5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile

C14H17ClN2 — CID 62930587

IUPAC5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C14H17ClN2/c1-14(2)5-7-17(8-6-14)13-4-3-12(15)9-11(13)10-16/h3-4,9H,5-8H2,1-2H3
InChIKeyMSGBPVKADOAYQV-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.84
Rot. Bonds1

About 5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile

5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile (PubChem CID 62930587) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
PubChem CID62930587
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C14H17ClN2/c1-14(2)5-7-17(8-6-14)13-4-3-12(15)9-11(13)10-16/h3-4,9H,5-8H2,1-2H3
InChIKeyMSGBPVKADOAYQV-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 55155544
2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile
CID 114016891
5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 55078571
5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 89489041
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103868188
5-chloro-2-[4-(2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62776920
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333
5-chloro-2-[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183701
5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183702
1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 155946894
1-(4-chloro-2-cyanophenyl)-4-methyl-N-(thietan-3-ylmethyl)piperidine-4-carboxamide
CID 155952897

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The IUPAC name of 5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile (CID 62930587) is 5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile is CC1(C)CCN(c2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The InChIKey is MSGBPVKADOAYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-14(2)5-7-17(8-6-14)13-4-3-12(15)9-11(13)10-16/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile?
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile has a molecular weight of 248.76 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 62930587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).