2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile

C14H18ClN3 — CID 117004856

IUPAC2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile
SMILESCN(CC#N)C1CCCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClN3/c1-17(10-8-16)14-3-2-9-18(11-14)13-6-4-12(15)5-7-13/h4-7,14H,2-3,9-11H2,1H3
InChIKeyIYTLUWLDGLSWJP-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.76
Rot. Bonds3

About 2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile

2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile (PubChem CID 117004856) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile
PubChem CID117004856
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile
SMILESCN(CC#N)C1CCCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClN3/c1-17(10-8-16)14-3-2-9-18(11-14)13-6-4-12(15)5-7-13/h4-7,14H,2-3,9-11H2,1H3
InChIKeyIYTLUWLDGLSWJP-UHFFFAOYSA-N
XLogP2.76
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile
CID 117004843
2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]ethanol
CID 117005013
2-[[1-(2,4-dimethylphenyl)piperidin-3-yl]-methylamino]acetonitrile
CID 117004844
1-(4-chlorophenyl)piperidine-3-carbonitrile
CID 117008082
2-[methyl-(1-methylpiperidin-3-yl)amino]acetonitrile
CID 62548009
4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile
CID 117005027
1-(4-chlorophenyl)pyrrolidine-3-carbonitrile
CID 67357061
2-[1-(4-chlorophenyl)piperidin-3-yl]ethanamine
CID 83824658
2-(4-chlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939590
5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile
CID 122479025
2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile
CID 117004802
2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 107276477

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile?
The IUPAC name of 2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile (CID 117004856) is 2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile is CN(CC#N)C1CCCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile?
The InChIKey is IYTLUWLDGLSWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-17(10-8-16)14-3-2-9-18(11-14)13-6-4-12(15)5-7-13/h4-7,14H,2-3,9-11H2,1H3.
What are the key properties of 2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile?
2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile has a molecular weight of 263.77 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile is sourced from PubChem (CID 117004856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).