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

C16H21BrClNO — CID 107100189

IUPACN-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NCC1CCCCC1CBr
InChIInChI=1S/C16H21BrClNO/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)
InChIKeyGBIADDHZDRYGCM-UHFFFAOYSA-N
MW358.71 g/mol
LogP4.58
Rot. Bonds4

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

N-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide (PubChem CID 107100189) has the molecular formula C16H21BrClNO and a molecular weight of 358.71 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide
PubChem CID107100189
Molecular FormulaC16H21BrClNO
Molecular Weight358.71 g/mol
Exact Mass357.05
IUPAC NameN-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NCC1CCCCC1CBr
InChIInChI=1S/C16H21BrClNO/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)
InChIKeyGBIADDHZDRYGCM-UHFFFAOYSA-N
XLogP4.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.71
LogP ≤ 54.58
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]-2-chlorobenzamide
CID 114317422
3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide
CID 114317339
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-chloro-6-fluorobenzamide
CID 114317426
3-chloro-2-methyl-N-(piperidin-2-ylmethyl)benzamide
CID 107098061
3-hydroxy-N-[(2-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 82828909
N-[[2-(bromomethyl)cyclopentyl]methyl]naphthalene-1-carboxamide
CID 114317019
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-(2-chlorophenyl)acetamide
CID 114317365
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide
CID 114317241
N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
CID 107233695
N-[[2-(aminomethyl)cyclopentyl]methyl]-3-hydroxy-2-methylbenzamide
CID 82830986
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-chlorobenzamide
CID 113276266
N-[[2-(bromomethyl)cyclopentyl]methyl]-5-chloro-2-fluorobenzamide
CID 113276186

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide?
The IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide (CID 107100189) is N-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide is Cc1c(Cl)cccc1C(=O)NCC1CCCCC1CBr.
What is the InChIKey of N-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide?
The InChIKey is GBIADDHZDRYGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO/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 N-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide?
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide has a molecular weight of 358.71 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide is sourced from PubChem (CID 107100189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).