3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide

C15H19Br2NO — CID 113275678

IUPAC3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide
SMILESCC1CCCC(CBr)(NC(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C15H19Br2NO/c1-11-4-3-7-15(9-11,10-16)18-14(19)12-5-2-6-13(17)8-12/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H,18,19)
InChIKeyRCEAURIAQDVGNY-UHFFFAOYSA-N
MW389.13 g/mol
LogP4.52
Rot. Bonds3

About 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide

3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide (PubChem CID 113275678) has the molecular formula C15H19Br2NO and a molecular weight of 389.13 g/mol. Its IUPAC name is 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide
PubChem CID113275678
Molecular FormulaC15H19Br2NO
Molecular Weight389.13 g/mol
Exact Mass386.98
IUPAC Name3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide
SMILESCC1CCCC(CBr)(NC(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C15H19Br2NO/c1-11-4-3-7-15(9-11,10-16)18-14(19)12-5-2-6-13(17)8-12/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H,18,19)
InChIKeyRCEAURIAQDVGNY-UHFFFAOYSA-N
XLogP4.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.13
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide
CID 114314594
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide
CID 114314711
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide
CID 114314642
3-bromo-N-[(1-hydroxy-3-methylcyclohexyl)methyl]benzamide
CID 65124230
2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide
CID 114314843
N-[1-(bromomethyl)-3-methylcyclohexyl]thiophene-2-carboxamide
CID 114314592
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide
CID 107726052
N-[1-(bromomethyl)-3-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114314669
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106894273
5-bromo-2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 62525811
4-bromo-2-hydroxy-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 62527563
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114314734

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide?
The IUPAC name of 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide (CID 113275678) is 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide.
What is the SMILES notation for 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide?
The canonical SMILES for 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide is CC1CCCC(CBr)(NC(=O)c2cccc(Br)c2)C1.
What is the InChIKey of 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide?
The InChIKey is RCEAURIAQDVGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO/c1-11-4-3-7-15(9-11,10-16)18-14(19)12-5-2-6-13(17)8-12/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H,18,19).
What are the key properties of 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide?
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide has a molecular weight of 389.13 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide is sourced from PubChem (CID 113275678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).