2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide

C16H22ClNO2 — CID 106861928

IUPAC2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(CO)CCCC(C)C2)c(Cl)c1
InChIInChI=1S/C16H22ClNO2/c1-11-5-6-13(14(17)8-11)15(20)18-16(10-19)7-3-4-12(2)9-16/h5-6,8,12,19H,3-4,7,9-10H2,1-2H3,(H,18,20)
InChIKeyDBOALJRFYLSMJO-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.32
Rot. Bonds3

About 2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide

2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide (PubChem CID 106861928) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide
PubChem CID106861928
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(CO)CCCC(C)C2)c(Cl)c1
InChIInChI=1S/C16H22ClNO2/c1-11-5-6-13(14(17)8-11)15(20)18-16(10-19)7-3-4-12(2)9-16/h5-6,8,12,19H,3-4,7,9-10H2,1-2H3,(H,18,20)
InChIKeyDBOALJRFYLSMJO-UHFFFAOYSA-N
XLogP3.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2,5-dimethylbenzamide
CID 62526492
5-bromo-2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 62525811
2,5-dichloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 62527722
4-chloro-2-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 62526326
4-bromo-2-hydroxy-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 62527563
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide
CID 114304122
5-bromo-2-hydroxy-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 107729897
N-[1-(aminomethyl)-3-methylcyclohexyl]-2-hydroxy-4-methylbenzamide
CID 63754048
3-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-carboxamide
CID 80641116
2-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-methylbenzamide
CID 81479815
2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide
CID 114314843
2-amino-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-methylbenzamide
CID 62527090

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide (CID 106861928) is 2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide is Cc1ccc(C(=O)NC2(CO)CCCC(C)C2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide?
The InChIKey is DBOALJRFYLSMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11-5-6-13(14(17)8-11)15(20)18-16(10-19)7-3-4-12(2)9-16/h5-6,8,12,19H,3-4,7,9-10H2,1-2H3,(H,18,20).
What are the key properties of 2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide?
2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide has a molecular weight of 295.81 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide is sourced from PubChem (CID 106861928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).