2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide

C16H21Br2NO — CID 114314843

IUPAC2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NC2(CBr)CCCC(C)C2)c1
InChIInChI=1S/C16H21Br2NO/c1-11-5-6-14(18)13(8-11)15(20)19-16(10-17)7-3-4-12(2)9-16/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeyIVHAXUKXXQESEW-UHFFFAOYSA-N
MW403.16 g/mol
LogP4.83
Rot. Bonds3

About 2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide

2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide (PubChem CID 114314843) has the molecular formula C16H21Br2NO and a molecular weight of 403.16 g/mol. Its IUPAC name is 2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide
PubChem CID114314843
Molecular FormulaC16H21Br2NO
Molecular Weight403.16 g/mol
Exact Mass401.00
IUPAC Name2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NC2(CBr)CCCC(C)C2)c1
InChIInChI=1S/C16H21Br2NO/c1-11-5-6-14(18)13(8-11)15(20)19-16(10-17)7-3-4-12(2)9-16/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeyIVHAXUKXXQESEW-UHFFFAOYSA-N
XLogP4.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 54.83
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

3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide
CID 114314642
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2,5-dimethylbenzamide
CID 62526492
2-bromo-N-[1-(chloromethyl)cyclopentyl]-5-methylbenzamide
CID 114300743
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide
CID 107726052
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide
CID 113275678
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide
CID 114304122
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide
CID 114314711
2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide
CID 106861928
N-[1-(aminomethyl)-3-methylcyclohexyl]-2-hydroxy-4-methylbenzamide
CID 63754048
N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide
CID 114314594
N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-methylbenzamide
CID 172646961
N-[1-(bromomethyl)cyclopentyl]-2,4-dimethylbenzamide
CID 114311355

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide?
The IUPAC name of 2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide (CID 114314843) is 2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NC2(CBr)CCCC(C)C2)c1.
What is the InChIKey of 2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide?
The InChIKey is IVHAXUKXXQESEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO/c1-11-5-6-14(18)13(8-11)15(20)19-16(10-17)7-3-4-12(2)9-16/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide?
2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide has a molecular weight of 403.16 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide is sourced from PubChem (CID 114314843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).