N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide

C16H21BrClNO — CID 107100035

IUPACN-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)N(CCBr)C1CCCCC1
InChIInChI=1S/C16H21BrClNO/c1-12-14(8-5-9-15(12)18)16(20)19(11-10-17)13-6-3-2-4-7-13/h5,8-9,13H,2-4,6-7,10-11H2,1H3
InChIKeyHFLXCFXKFOMOQA-UHFFFAOYSA-N
MW358.71 g/mol
LogP4.82
Rot. Bonds4

About N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide

N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide (PubChem CID 107100035) has the molecular formula C16H21BrClNO and a molecular weight of 358.71 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide
PubChem CID107100035
Molecular FormulaC16H21BrClNO
Molecular Weight358.71 g/mol
Exact Mass357.05
IUPAC NameN-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)N(CCBr)C1CCCCC1
InChIInChI=1S/C16H21BrClNO/c1-12-14(8-5-9-15(12)18)16(20)19(11-10-17)13-6-3-2-4-7-13/h5,8-9,13H,2-4,6-7,10-11H2,1H3
InChIKeyHFLXCFXKFOMOQA-UHFFFAOYSA-N
XLogP4.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.71
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-2-methylbenzamide
CID 107097897
N-(2-bromoethyl)-N-cyclopentyl-2-methylbenzamide
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N-(2-bromoethyl)-2,6-dichloro-N-cyclopentylbenzamide
CID 80658796
N-(2-bromoethyl)-N-cyclopentyl-2-hydroxybenzamide
CID 80659305
N-(2-chloroethyl)-N-cyclopentyl-2,3-dimethylbenzamide
CID 63391726
N-(2-bromoethyl)-2-chloro-N-cyclohexylfuran-3-carboxamide
CID 106689912
N-butyl-3-chloro-2-methyl-N-piperidin-4-ylbenzamide
CID 11162642
2-bromo-N-(2-bromoethyl)-N-cyclobutylbenzamide
CID 102873258
N-(2-bromoethyl)-N-cyclohexyl-2-ethoxybenzamide
CID 80652592
N-(2-bromoethyl)-2-chloro-N-cyclopentylfuran-3-carboxamide
CID 106689910
4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide
CID 80658918
N-(2-bromoethyl)-3-chloro-N-cyclohexylthiophene-2-carboxamide
CID 80659701

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide?
The IUPAC name of N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide (CID 107100035) is N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide is Cc1c(Cl)cccc1C(=O)N(CCBr)C1CCCCC1.
What is the InChIKey of N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide?
The InChIKey is HFLXCFXKFOMOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO/c1-12-14(8-5-9-15(12)18)16(20)19(11-10-17)13-6-3-2-4-7-13/h5,8-9,13H,2-4,6-7,10-11H2,1H3.
What are the key properties of N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide?
N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide has a molecular weight of 358.71 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide is sourced from PubChem (CID 107100035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).