5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide

C16H21Cl2NO — CID 82890432

IUPAC5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)NC1(CCl)CCCC(C)C1
InChIInChI=1S/C16H21Cl2NO/c1-11-4-3-7-16(9-11,10-17)19-15(20)14-8-13(18)6-5-12(14)2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeyIZYYPHPJTTVQJD-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.57
Rot. Bonds3

About 5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide

5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide (PubChem CID 82890432) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is 5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide
PubChem CID82890432
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)NC1(CCl)CCCC(C)C1
InChIInChI=1S/C16H21Cl2NO/c1-11-4-3-7-16(9-11,10-17)19-15(20)14-8-13(18)6-5-12(14)2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeyIZYYPHPJTTVQJD-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.57
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 5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide?
The IUPAC name of 5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide (CID 82890432) is 5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide.
What is the SMILES notation for 5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide?
The canonical SMILES for 5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide is Cc1ccc(Cl)cc1C(=O)NC1(CCl)CCCC(C)C1.
What is the InChIKey of 5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide?
The InChIKey is IZYYPHPJTTVQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-11-4-3-7-16(9-11,10-17)19-15(20)14-8-13(18)6-5-12(14)2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide?
5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide has a molecular weight of 314.26 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylbenzamide is sourced from PubChem (CID 82890432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).