3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide

C13H17BrClNO — CID 114306190

IUPAC3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)CCCl)cc1Br
InChIInChI=1S/C13H17BrClNO/c1-9(5-6-15)8-16-13(17)11-4-3-10(2)12(14)7-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyOQWCJNABIBZJMI-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.75
Rot. Bonds5

About 3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide

3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide (PubChem CID 114306190) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide
PubChem CID114306190
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)CCCl)cc1Br
InChIInChI=1S/C13H17BrClNO/c1-9(5-6-15)8-16-13(17)11-4-3-10(2)12(14)7-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyOQWCJNABIBZJMI-UHFFFAOYSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.75
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

3-chloro-N-(4-chloro-2-methylbutyl)-4-hydroxybenzamide
CID 114306044
3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide
CID 107157706
N-(3-aminobutyl)-3-bromo-4-methylbenzamide
CID 81476590
N-(4-chloro-2-methylbutyl)-2-methylpyridine-4-carboxamide
CID 106754217
3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide
CID 103212434
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 81476107
6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid
CID 81470620
N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide
CID 114316818
N-(4-chloro-2-methylbutyl)-3-iodobenzamide
CID 114306257
2-bromo-N-(4-chloro-2-methylbutyl)benzamide
CID 114305988
4-bromo-3-chloro-N-(3-chloro-2-methylpropyl)benzamide
CID 114302596
4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 113396656

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide (CID 114306190) is 3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide is Cc1ccc(C(=O)NCC(C)CCCl)cc1Br.
What is the InChIKey of 3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide?
The InChIKey is OQWCJNABIBZJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-9(5-6-15)8-16-13(17)11-4-3-10(2)12(14)7-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide?
3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide has a molecular weight of 318.64 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide is sourced from PubChem (CID 114306190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).