4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide

C16H21Br2NO — CID 80658918

IUPAC4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)N(CCBr)C1CCCCC1
InChIInChI=1S/C16H21Br2NO/c1-12-11-13(18)7-8-15(12)16(20)19(10-9-17)14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10H2,1H3
InChIKeyNVTPQHJBLAPUTI-UHFFFAOYSA-N
MW403.16 g/mol
LogP4.93
Rot. Bonds4

About 4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide

4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide (PubChem CID 80658918) has the molecular formula C16H21Br2NO and a molecular weight of 403.16 g/mol. Its IUPAC name is 4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide
PubChem CID80658918
Molecular FormulaC16H21Br2NO
Molecular Weight403.16 g/mol
Exact Mass401.00
IUPAC Name4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)N(CCBr)C1CCCCC1
InChIInChI=1S/C16H21Br2NO/c1-12-11-13(18)7-8-15(12)16(20)19(10-9-17)14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10H2,1H3
InChIKeyNVTPQHJBLAPUTI-UHFFFAOYSA-N
XLogP4.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 54.93
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

N-(2-bromoethyl)-N-cyclopentyl-2-methylbenzamide
CID 80658813
N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide
CID 80656420
3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid
CID 60845609
5-bromo-N-cyclopentyl-N-ethyl-2-methylbenzamide
CID 65306938
4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide
CID 113296216
2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide
CID 102872929
N-cyclohexyl-4-hydroxy-N-(2-hydroxyethyl)-2-methylbenzamide
CID 107671574
4-bromo-2-methyl-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 63300963
N-(2-bromoethyl)-N-cyclopentyl-2-fluoro-5-methylbenzamide
CID 80659303
N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide
CID 107100035
4-bromo-N-cyclohexyl-N-ethyl-2-fluorobenzamide
CID 24693418
N-(2-bromoethyl)-4-chloro-N-cyclopentyl-2-hydroxybenzamide
CID 80658498

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide?
The IUPAC name of 4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide (CID 80658918) is 4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)N(CCBr)C1CCCCC1.
What is the InChIKey of 4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide?
The InChIKey is NVTPQHJBLAPUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO/c1-12-11-13(18)7-8-15(12)16(20)19(10-9-17)14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10H2,1H3.
What are the key properties of 4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide?
4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide has a molecular weight of 403.16 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide is sourced from PubChem (CID 80658918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).