2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile

C11H19ClN2 — CID 103495595

IUPAC2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
SMILESCC(C)C1CCN(CC(Cl)C#N)CC1
InChIInChI=1S/C11H19ClN2/c1-9(2)10-3-5-14(6-4-10)8-11(12)7-13/h9-11H,3-6,8H2,1-2H3
InChIKeyNKHLCLKVVVPKNU-UHFFFAOYSA-N
MW214.74 g/mol
LogP2.49
Rot. Bonds3

About 2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile

2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile (PubChem CID 103495595) has the molecular formula C11H19ClN2 and a molecular weight of 214.74 g/mol. Its IUPAC name is 2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
PubChem CID103495595
Molecular FormulaC11H19ClN2
Molecular Weight214.74 g/mol
Exact Mass214.12
IUPAC Name2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
SMILESCC(C)C1CCN(CC(Cl)C#N)CC1
InChIInChI=1S/C11H19ClN2/c1-9(2)10-3-5-14(6-4-10)8-11(12)7-13/h9-11H,3-6,8H2,1-2H3
InChIKeyNKHLCLKVVVPKNU-UHFFFAOYSA-N
XLogP2.49
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.74
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide
CID 110190553
3-methyl-1-(4-propan-2-ylpiperidin-1-yl)pentan-2-ol
CID 103501727
ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate
CID 107876953
1-(2-methylpropyl)piperidine-4-carbonitrile
CID 39236120
1-(iodomethyl)-4-propan-2-ylpiperidine
CID 149079788
2,2-dimethyl-4-(4-propan-2-ylpiperidin-1-yl)butanenitrile
CID 103925448
methoxymethane;4-(4-propan-2-ylpiperidin-1-yl)butanenitrile
CID 176666593
3-methyl-4-(4-propan-2-ylpiperidin-1-yl)butan-1-amine
CID 103497335
1-amino-3-(4-propan-2-ylpiperidin-1-yl)propan-2-ol
CID 103494900
3-(4-ethoxypiperidin-1-yl)-2-methylpropanenitrile
CID 61220882
4-(1-chloroethyl)-1-(2-methoxypropyl)piperidine
CID 106837993
1-(2-methylsulfanylethyl)-4-propan-2-ylpiperidine
CID 59762113

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile?
The IUPAC name of 2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile (CID 103495595) is 2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile.
What is the SMILES notation for 2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile?
The canonical SMILES for 2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile is CC(C)C1CCN(CC(Cl)C#N)CC1.
What is the InChIKey of 2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile?
The InChIKey is NKHLCLKVVVPKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2/c1-9(2)10-3-5-14(6-4-10)8-11(12)7-13/h9-11H,3-6,8H2,1-2H3.
What are the key properties of 2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile?
2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile has a molecular weight of 214.74 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile is sourced from PubChem (CID 103495595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).