3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide

C16H21Br2NO — CID 114317339

IUPAC3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NCC1CCCCC1CBr
InChIInChI=1S/C16H21Br2NO/c1-11-14(7-4-8-15(11)18)16(20)19-10-13-6-3-2-5-12(13)9-17/h4,7-8,12-13H,2-3,5-6,9-10H2,1H3,(H,19,20)
InChIKeyKAPWVVSJVNSZKP-UHFFFAOYSA-N
MW403.16 g/mol
LogP4.69
Rot. Bonds4

About 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide

3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide (PubChem CID 114317339) has the molecular formula C16H21Br2NO and a molecular weight of 403.16 g/mol. Its IUPAC name is 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide
PubChem CID114317339
Molecular FormulaC16H21Br2NO
Molecular Weight403.16 g/mol
Exact Mass401.00
IUPAC Name3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NCC1CCCCC1CBr
InChIInChI=1S/C16H21Br2NO/c1-11-14(7-4-8-15(11)18)16(20)19-10-13-6-3-2-5-12(13)9-17/h4,7-8,12-13H,2-3,5-6,9-10H2,1H3,(H,19,20)
InChIKeyKAPWVVSJVNSZKP-UHFFFAOYSA-N
XLogP4.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 54.69
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-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide
CID 107100189
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-chlorobenzamide
CID 114317422
N-[[2-(bromomethyl)cyclopentyl]methyl]naphthalene-1-carboxamide
CID 114317019
3-bromo-N-[(4-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 114146596
3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 103707638
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide
CID 114317241
3-hydroxy-N-[(2-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 82828909
3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide
CID 81486868
N-[[2-(aminomethyl)cyclopentyl]methyl]-3-hydroxy-2-methylbenzamide
CID 82830986
5-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-fluorobenzamide
CID 114317524
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-methylpyridine-2-carboxamide
CID 114317374
2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide
CID 114024074

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide?
The IUPAC name of 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide (CID 114317339) is 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide?
The canonical SMILES for 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide is Cc1c(Br)cccc1C(=O)NCC1CCCCC1CBr.
What is the InChIKey of 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide?
The InChIKey is KAPWVVSJVNSZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO/c1-11-14(7-4-8-15(11)18)16(20)19-10-13-6-3-2-5-12(13)9-17/h4,7-8,12-13H,2-3,5-6,9-10H2,1H3,(H,19,20).
What are the key properties of 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide?
3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide has a molecular weight of 403.16 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 114317339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).