3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile

C15H20ClN3 — CID 102669335

IUPAC3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
SMILESCNC1(C)CCN(Cc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C15H20ClN3/c1-15(18-2)5-7-19(8-6-15)11-13-4-3-12(10-17)9-14(13)16/h3-4,9,18H,5-8,11H2,1-2H3
InChIKeyGOQKCPGYLHLHPS-UHFFFAOYSA-N
MW277.80 g/mol
LogP2.79
Rot. Bonds3

About 3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile

3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile (PubChem CID 102669335) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
PubChem CID102669335
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
SMILESCNC1(C)CCN(Cc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C15H20ClN3/c1-15(18-2)5-7-19(8-6-15)11-13-4-3-12(10-17)9-14(13)16/h3-4,9,18H,5-8,11H2,1-2H3
InChIKeyGOQKCPGYLHLHPS-UHFFFAOYSA-N
XLogP2.79
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665555
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276
3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
CID 102665521
3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 571813
3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 102668228
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441
3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 102669366
3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile
CID 102669337
2-fluoro-3-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 107119035
1-[(2,6-dichlorophenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115304191
3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
CID 102665681
2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 102668978

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile (CID 102669335) is 3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile is CNC1(C)CCN(Cc2ccc(C#N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is GOQKCPGYLHLHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-15(18-2)5-7-19(8-6-15)11-13-4-3-12(10-17)9-14(13)16/h3-4,9,18H,5-8,11H2,1-2H3.
What are the key properties of 3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile?
3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 277.80 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 102669335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).