N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide

C15H22BrNO — CID 106355347

IUPACN-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(CCBr)C(C)C)cc1C
InChIInChI=1S/C15H22BrNO/c1-10(2)14(7-8-16)17-15(18)13-6-5-11(3)12(4)9-13/h5-6,9-10,14H,7-8H2,1-4H3,(H,17,18)
InChIKeyNOWOCNYLKNGNEG-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.84
Rot. Bonds5

About N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide

N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide (PubChem CID 106355347) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide
PubChem CID106355347
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC NameN-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(CCBr)C(C)C)cc1C
InChIInChI=1S/C15H22BrNO/c1-10(2)14(7-8-16)17-15(18)13-6-5-11(3)12(4)9-13/h5-6,9-10,14H,7-8H2,1-4H3,(H,17,18)
InChIKeyNOWOCNYLKNGNEG-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-(1-chloro-4-methylpentan-3-yl)-3,4-dimethylbenzamide
CID 114177722
N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide
CID 106355065
N-(1-bromo-4-methylpentan-3-yl)pyrimidine-5-carboxamide
CID 106355183
N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
CID 106355322
N-(1-bromo-4-methylpentan-3-yl)-6-oxo-1H-pyridine-3-carboxamide
CID 106355182
N-(1-amino-4-methylpentan-3-yl)-4-fluoro-3-methylbenzamide
CID 106356719
N-(4-bromobutan-2-yl)-4-fluoro-3-methylbenzamide
CID 83178455
N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide
CID 114177838
N-(1-bromo-4-methylpentan-3-yl)-3-methylthiophene-2-carboxamide
CID 106355164
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
3-[(3,4-dimethylbenzoyl)amino]butanoic acid
CID 18370046
3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide
CID 114177786

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide?
The IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide (CID 106355347) is N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC(CCBr)C(C)C)cc1C.
What is the InChIKey of N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide?
The InChIKey is NOWOCNYLKNGNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-10(2)14(7-8-16)17-15(18)13-6-5-11(3)12(4)9-13/h5-6,9-10,14H,7-8H2,1-4H3,(H,17,18).
What are the key properties of N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide?
N-(1-bromo-4-methylpentan-3-yl)-3,4-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-3-yl)-3,4-dimethylbenzamide is sourced from PubChem (CID 106355347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).