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

C16H22BrNO2 — CID 81471727

IUPAC3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(CO)CCC(C)CC2)cc1Br
InChIInChI=1S/C16H22BrNO2/c1-11-5-7-16(10-19,8-6-11)18-15(20)13-4-3-12(2)14(17)9-13/h3-4,9,11,19H,5-8,10H2,1-2H3,(H,18,20)
InChIKeyDWZLBJDDXLNTPZ-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.43
Rot. Bonds3

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

3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide (PubChem CID 81471727) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide
PubChem CID81471727
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(CO)CCC(C)CC2)cc1Br
InChIInChI=1S/C16H22BrNO2/c1-11-5-7-16(10-19,8-6-11)18-15(20)13-4-3-12(2)14(17)9-13/h3-4,9,11,19H,5-8,10H2,1-2H3,(H,18,20)
InChIKeyDWZLBJDDXLNTPZ-UHFFFAOYSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide
CID 62525597
4-acetyl-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 86791516
4-bromo-N-[1-(hydroxymethyl)cyclopropyl]-3-methylbenzamide
CID 115877703
4-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527504
5-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylbenzamide
CID 82883323
N-[1-(hydroxymethyl)cyclopropyl]-3,4-dimethylbenzamide
CID 115764896
5-amino-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylbenzamide
CID 62527243
3-bromo-N-(1-ethylcyclobutyl)-4-methylbenzamide
CID 115673069
3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527858
4,5-dibromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]thiophene-2-carboxamide
CID 62525616
5-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]pyridine-3-carboxamide
CID 55081948
4-amino-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxybenzamide
CID 104782857

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide (CID 81471727) is 3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide is Cc1ccc(C(=O)NC2(CO)CCC(C)CC2)cc1Br.
What is the InChIKey of 3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide?
The InChIKey is DWZLBJDDXLNTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11-5-7-16(10-19,8-6-11)18-15(20)13-4-3-12(2)14(17)9-13/h3-4,9,11,19H,5-8,10H2,1-2H3,(H,18,20).
What are the key properties of 3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide?
3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide has a molecular weight of 340.26 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzamide is sourced from PubChem (CID 81471727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).