N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide

C16H21Cl2NO2 — CID 114303938

IUPACN-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide
SMILESCC1CCCC(CCl)(NC(=O)COc2cccc(Cl)c2)C1
InChIInChI=1S/C16H21Cl2NO2/c1-12-4-3-7-16(9-12,11-17)19-15(20)10-21-14-6-2-5-13(18)8-14/h2,5-6,8,12H,3-4,7,9-11H2,1H3,(H,19,20)
InChIKeyAFJOIRDZVZTAJL-UHFFFAOYSA-N
MW330.25 g/mol
LogP4.02
Rot. Bonds5

About N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide

N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide (PubChem CID 114303938) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.25 g/mol. Its IUPAC name is N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide
PubChem CID114303938
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.25 g/mol
Exact Mass329.09
IUPAC NameN-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide
SMILESCC1CCCC(CCl)(NC(=O)COc2cccc(Cl)c2)C1
InChIInChI=1S/C16H21Cl2NO2/c1-12-4-3-7-16(9-12,11-17)19-15(20)10-21-14-6-2-5-13(18)8-14/h2,5-6,8,12H,3-4,7,9-11H2,1H3,(H,19,20)
InChIKeyAFJOIRDZVZTAJL-UHFFFAOYSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide?
The IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide (CID 114303938) is N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide.
What is the SMILES notation for N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide?
The canonical SMILES for N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide is CC1CCCC(CCl)(NC(=O)COc2cccc(Cl)c2)C1.
What is the InChIKey of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide?
The InChIKey is AFJOIRDZVZTAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-12-4-3-7-16(9-12,11-17)19-15(20)10-21-14-6-2-5-13(18)8-14/h2,5-6,8,12H,3-4,7,9-11H2,1H3,(H,19,20).
What are the key properties of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide?
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide has a molecular weight of 330.25 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenoxy)acetamide is sourced from PubChem (CID 114303938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).