N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide

C17H25BrN2O — CID 114317430

IUPACN-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide
SMILESCN(C)c1cccc(C(=O)NCC2CCCCC2CBr)c1
InChIInChI=1S/C17H25BrN2O/c1-20(2)16-9-5-8-13(10-16)17(21)19-12-15-7-4-3-6-14(15)11-18/h5,8-10,14-15H,3-4,6-7,11-12H2,1-2H3,(H,19,21)
InChIKeyJWUJSLPQRVCRSP-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.68
Rot. Bonds5

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

N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide (PubChem CID 114317430) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide
PubChem CID114317430
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC NameN-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide
SMILESCN(C)c1cccc(C(=O)NCC2CCCCC2CBr)c1
InChIInChI=1S/C17H25BrN2O/c1-20(2)16-9-5-8-13(10-16)17(21)19-12-15-7-4-3-6-14(15)11-18/h5,8-10,14-15H,3-4,6-7,11-12H2,1-2H3,(H,19,21)
InChIKeyJWUJSLPQRVCRSP-UHFFFAOYSA-N
XLogP3.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.68
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]-3-chlorobenzamide
CID 113276266
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide
CID 114317296
3-(dimethylamino)-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide
CID 94200759
3-(dimethylamino)-N-[(4-methylpiperidin-3-yl)methyl]benzamide
CID 114955769
N-[(3-aminocyclobutyl)methyl]-3-(dimethylamino)benzamide
CID 66006240
N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 114317356
3-(dimethylamino)-N-(oxolan-3-ylmethyl)benzamide
CID 47179453
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-hydroxy-4-methoxybenzamide
CID 114317315
3-(dimethylamino)-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 65123540
3-(dimethylamino)-N-[2-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 94022695
3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide
CID 114317339
4-bromo-N-[[2-(bromomethyl)cyclopentyl]methyl]-3-chlorobenzamide
CID 113276202

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide?
The IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide (CID 114317430) is N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide is CN(C)c1cccc(C(=O)NCC2CCCCC2CBr)c1.
What is the InChIKey of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide?
The InChIKey is JWUJSLPQRVCRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-20(2)16-9-5-8-13(10-16)17(21)19-12-15-7-4-3-6-14(15)11-18/h5,8-10,14-15H,3-4,6-7,11-12H2,1-2H3,(H,19,21).
What are the key properties of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide?
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide has a molecular weight of 353.30 g/mol, XLogP of 3.68, 5 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-(dimethylamino)benzamide is sourced from PubChem (CID 114317430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).