2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide

C14H17Br2NO — CID 102872929

IUPAC2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)N(CCBr)C2CCC2)c1
InChIInChI=1S/C14H17Br2NO/c1-10-5-6-13(16)12(9-10)14(18)17(8-7-15)11-3-2-4-11/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyPERBCCDXDYLOJX-UHFFFAOYSA-N
MW375.10 g/mol
LogP4.15
Rot. Bonds4

About 2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide

2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide (PubChem CID 102872929) has the molecular formula C14H17Br2NO and a molecular weight of 375.10 g/mol. Its IUPAC name is 2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide
PubChem CID102872929
Molecular FormulaC14H17Br2NO
Molecular Weight375.10 g/mol
Exact Mass372.97
IUPAC Name2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)N(CCBr)C2CCC2)c1
InChIInChI=1S/C14H17Br2NO/c1-10-5-6-13(16)12(9-10)14(18)17(8-7-15)11-3-2-4-11/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyPERBCCDXDYLOJX-UHFFFAOYSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 54.15
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

2-bromo-N-cyclopropyl-5-methyl-N-propylbenzamide
CID 81005817
N-(2-bromoethyl)-N-cyclopentyl-2-fluoro-5-methylbenzamide
CID 80659303
N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide
CID 80665330
2-bromo-N-(2-bromoethyl)-N-cyclobutylbenzamide
CID 102873258
2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide
CID 81117833
2-bromo-5-methyl-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 81112056
4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide
CID 80658918
N-(2-bromoethyl)-N-cyclopentyl-2-methylbenzamide
CID 80658813
2-bromo-N-cyclopropyl-5-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 81111905
2-bromo-N,N-bis(cyclopropylmethyl)-5-methylbenzamide
CID 81002456
2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-iodobenzamide
CID 102684421
2-bromo-N-(2-chloroethyl)-N-cyclopentyl-5-methoxybenzamide
CID 63391871

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide?
The IUPAC name of 2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide (CID 102872929) is 2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide is Cc1ccc(Br)c(C(=O)N(CCBr)C2CCC2)c1.
What is the InChIKey of 2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide?
The InChIKey is PERBCCDXDYLOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO/c1-10-5-6-13(16)12(9-10)14(18)17(8-7-15)11-3-2-4-11/h5-6,9,11H,2-4,7-8H2,1H3.
What are the key properties of 2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide?
2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide has a molecular weight of 375.10 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide is sourced from PubChem (CID 102872929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).