5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide

C14H18BrNO2 — CID 104956752

IUPAC5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C14H18BrNO2/c1-9-6-7-10(15)8-11(9)14(18)16-12-4-2-3-5-13(12)17/h6-8,12-13,17H,2-5H2,1H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyQIJGGSMXNNEFKM-STQMWFEESA-N
MW312.21 g/mol
LogP2.79
Rot. Bonds2

About 5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide

5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide (PubChem CID 104956752) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide
PubChem CID104956752
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C14H18BrNO2/c1-9-6-7-10(15)8-11(9)14(18)16-12-4-2-3-5-13(12)17/h6-8,12-13,17H,2-5H2,1H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyQIJGGSMXNNEFKM-STQMWFEESA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-(2-bromocycloheptyl)-2-methylbenzamide
CID 113395138
N-(2-aminocycloheptyl)-5-bromo-2-methylbenzamide
CID 65312155
5-bromo-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 104927973
5-bromo-N-[2-(bromomethyl)cyclopentyl]-2-methylbenzamide
CID 106366608
5-bromo-N-cyclobutyl-2-methylbenzamide
CID 65309674
2,4-dibromo-N-(2-hydroxycycloheptyl)benzamide
CID 107939682
2-amino-4-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 107221910
N-(2-hydroxycyclohexyl)-2-methyl-5-nitrobenzamide
CID 62361086
5-amino-N-(2-hydroxycyclohexyl)-2,4-dimethylbenzamide
CID 102705498
4-bromo-N-(2-bromocyclohexyl)-2-methylbenzamide
CID 113275078
N-(azepan-3-yl)-5-bromo-2-methylbenzamide
CID 65311485
4-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 27109566

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide?
The IUPAC name of 5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide (CID 104956752) is 5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide?
The InChIKey is QIJGGSMXNNEFKM-STQMWFEESA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-6-7-10(15)8-11(9)14(18)16-12-4-2-3-5-13(12)17/h6-8,12-13,17H,2-5H2,1H3,(H,16,18)/t12-,13-/m0/s1.
What are the key properties of 5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide?
5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide has a molecular weight of 312.21 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide is sourced from PubChem (CID 104956752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).