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

C16H21Br2NO — CID 114314642

IUPAC3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NC1(CBr)CCCC(C)C1
InChIInChI=1S/C16H21Br2NO/c1-11-5-4-8-16(9-11,10-17)19-15(20)13-6-3-7-14(18)12(13)2/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,19,20)
InChIKeyJJCKENJICAZMFN-UHFFFAOYSA-N
MW403.16 g/mol
LogP4.83
Rot. Bonds3

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

3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide (PubChem CID 114314642) has the molecular formula C16H21Br2NO and a molecular weight of 403.16 g/mol. Its IUPAC name is 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide
PubChem CID114314642
Molecular FormulaC16H21Br2NO
Molecular Weight403.16 g/mol
Exact Mass401.00
IUPAC Name3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NC1(CBr)CCCC(C)C1
InChIInChI=1S/C16H21Br2NO/c1-11-5-4-8-16(9-11,10-17)19-15(20)13-6-3-7-14(18)12(13)2/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,19,20)
InChIKeyJJCKENJICAZMFN-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'}

Analyze 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[1-(bromomethyl)cyclopentyl]-2-methylbenzamide
CID 113274839
2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide
CID 114314843
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide
CID 113275678
2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide
CID 107983965
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dihydroxybenzamide
CID 107726052
N-[1-(bromomethyl)-3-methylcyclohexyl]thiophene-2-carboxamide
CID 114314592
N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide
CID 114314594
2-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-methylbenzamide
CID 81479815
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-4-methoxybenzamide
CID 114314711
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106894273
2-amino-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-methylbenzamide
CID 62527090
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-phenylcyclopropane-1-carboxamide
CID 114314615

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide?
The IUPAC name of 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide (CID 114314642) is 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide?
The canonical SMILES for 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide is Cc1c(Br)cccc1C(=O)NC1(CBr)CCCC(C)C1.
What is the InChIKey of 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide?
The InChIKey is JJCKENJICAZMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO/c1-11-5-4-8-16(9-11,10-17)19-15(20)13-6-3-7-14(18)12(13)2/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide?
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-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 3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylbenzamide is sourced from PubChem (CID 114314642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).