N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide

C12H22ClNO — CID 114301240

IUPACN-(2-chlorocyclohexyl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NC1CCCCC1Cl
InChIInChI=1S/C12H22ClNO/c1-4-12(2,3)11(15)14-10-8-6-5-7-9(10)13/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyDOAPULROGWUQLF-UHFFFAOYSA-N
MW231.77 g/mol
LogP3.09
Rot. Bonds3

About N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide

N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide (PubChem CID 114301240) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-(2-chlorocyclohexyl)-2,2-dimethylbutanamide
PubChem CID114301240
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC NameN-(2-chlorocyclohexyl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NC1CCCCC1Cl
InChIInChI=1S/C12H22ClNO/c1-4-12(2,3)11(15)14-10-8-6-5-7-9(10)13/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyDOAPULROGWUQLF-UHFFFAOYSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide?
The IUPAC name of N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide (CID 114301240) is N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide.
What is the SMILES notation for N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide?
The canonical SMILES for N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide is CCC(C)(C)C(=O)NC1CCCCC1Cl.
What is the InChIKey of N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide?
The InChIKey is DOAPULROGWUQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-4-12(2,3)11(15)14-10-8-6-5-7-9(10)13/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide?
N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide has a molecular weight of 231.77 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorocyclohexyl)-2,2-dimethylbutanamide is sourced from PubChem (CID 114301240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).