N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide

C15H22BrNO — CID 113274960

IUPACN-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NC(CBr)CC(C)C)c1
InChIInChI=1S/C15H22BrNO/c1-10(2)7-13(9-16)17-15(18)14-8-11(3)5-6-12(14)4/h5-6,8,10,13H,7,9H2,1-4H3,(H,17,18)
InChIKeySLLJSJCCPXGGHQ-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.84
Rot. Bonds5

About N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide

N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide (PubChem CID 113274960) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide
PubChem CID113274960
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC NameN-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NC(CBr)CC(C)C)c1
InChIInChI=1S/C15H22BrNO/c1-10(2)7-13(9-16)17-15(18)14-8-11(3)5-6-12(14)4/h5-6,8,10,13H,7,9H2,1-4H3,(H,17,18)
InChIKeySLLJSJCCPXGGHQ-UHFFFAOYSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.84
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-(4-bromobutan-2-yl)-2,5-dimethylbenzamide
CID 83179546
N-(1-bromo-4-methylpentan-2-yl)-4-hydroxy-2-methylbenzamide
CID 107673096
N-[(2S)-butan-2-yl]-2,5-dimethylbenzamide
CID 925430
N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxy-5-methylbenzamide
CID 61245771
2,5-dimethyl-N-(3-oxopentan-2-yl)benzamide
CID 64997381
N-(1-bromo-4-methylpentan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82817962
2,5-dimethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299876
2-hydroxy-5-methyl-N-(4-methylpentan-2-yl)benzamide
CID 43372458
3,5-dibromo-N-(1-bromo-4-methylpentan-2-yl)benzamide
CID 107975115
2,5-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]benzamide
CID 31178331
N-(1-bromo-4-methylpentan-2-yl)-3-methylpyridine-2-carboxamide
CID 114311647
N-(1-amino-4-methylpentan-2-yl)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 119587345

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide?
The IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide (CID 113274960) is N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide is Cc1ccc(C)c(C(=O)NC(CBr)CC(C)C)c1.
What is the InChIKey of N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide?
The InChIKey is SLLJSJCCPXGGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-10(2)7-13(9-16)17-15(18)14-8-11(3)5-6-12(14)4/h5-6,8,10,13H,7,9H2,1-4H3,(H,17,18).
What are the key properties of N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide?
N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide has a molecular weight of 312.25 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-2-yl)-2,5-dimethylbenzamide is sourced from PubChem (CID 113274960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).