N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide

C16H19BrN2O — CID 114317296

IUPACN-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCC2CCCCC2CBr)c1
InChIInChI=1S/C16H19BrN2O/c17-9-14-5-1-2-6-15(14)11-19-16(20)13-7-3-4-12(8-13)10-18/h3-4,7-8,14-15H,1-2,5-6,9,11H2,(H,19,20)
InChIKeyKTVTYPITQBBYGB-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.49
Rot. Bonds4

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

N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide (PubChem CID 114317296) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide
PubChem CID114317296
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC NameN-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCC2CCCCC2CBr)c1
InChIInChI=1S/C16H19BrN2O/c17-9-14-5-1-2-6-15(14)11-19-16(20)13-7-3-4-12(8-13)10-18/h3-4,7-8,14-15H,1-2,5-6,9,11H2,(H,19,20)
InChIKeyKTVTYPITQBBYGB-UHFFFAOYSA-N
XLogP3.49
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide
CID 114317040
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-chlorobenzamide
CID 113276266
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide
CID 114317430
N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide
CID 114317417
N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide
CID 114306941
N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 114317356
3-cyano-N-(2-cyclopropyl-2-hydroxyethyl)benzamide
CID 63294478
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
4-bromo-N-[[2-(bromomethyl)cyclopentyl]methyl]-3-chlorobenzamide
CID 113276202
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide
CID 114317315

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide?
The IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide (CID 114317296) is N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide is N#Cc1cccc(C(=O)NCC2CCCCC2CBr)c1.
What is the InChIKey of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide?
The InChIKey is KTVTYPITQBBYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c17-9-14-5-1-2-6-15(14)11-19-16(20)13-7-3-4-12(8-13)10-18/h3-4,7-8,14-15H,1-2,5-6,9,11H2,(H,19,20).
What are the key properties of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide?
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide has a molecular weight of 335.25 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide is sourced from PubChem (CID 114317296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).