2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide

C13H17BrClNO — CID 20511655

IUPAC2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide
SMILESCCc1cc(C)ccc1NC(=O)C(Cl)(Br)CC
InChIInChI=1S/C13H17BrClNO/c1-4-10-8-9(3)6-7-11(10)16-12(17)13(14,15)5-2/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyWWCVJWJISJXRFS-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.24
Rot. Bonds4

About 2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide

2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide (PubChem CID 20511655) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide.

Molecular Properties

Compound Name2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide
PubChem CID20511655
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide
SMILESCCc1cc(C)ccc1NC(=O)C(Cl)(Br)CC
InChIInChI=1S/C13H17BrClNO/c1-4-10-8-9(3)6-7-11(10)16-12(17)13(14,15)5-2/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyWWCVJWJISJXRFS-UHFFFAOYSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethyl-4-methylphenyl)acetamide
CID 89198969
N-(2-ethyl-4-methylphenyl)propanamide
CID 90352566
2-bromo-2-chloro-N-(2-methylphenyl)butanamide
CID 20511611
N-(2-ethyl-4-methylphenyl)benzamide
CID 174323635
N-(2-bromo-5-methylphenyl)-2,2-dimethylbutanamide
CID 82706728
N,2-diethyl-4-methylaniline
CID 23348946
N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide
CID 113270436
N-(2-bromo-4-methylphenyl)-N'-(2-ethylphenyl)oxamide
CID 108530383
2,2,2-trichloro-N-(2-methoxy-4-methylphenyl)acetamide
CID 3499953
1-methyl-3-(4-methyl-2-propylphenyl)urea
CID 151994223
2-(aminomethyl)-N-(2-bromo-5-methylphenyl)-2-ethylbutanamide
CID 82757220
N-(4-bromo-2-methylphenyl)-2,2-dimethylbutanamide
CID 4634905

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide?
The IUPAC name of 2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide (CID 20511655) is 2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide.
What is the SMILES notation for 2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide?
The canonical SMILES for 2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide is CCc1cc(C)ccc1NC(=O)C(Cl)(Br)CC.
What is the InChIKey of 2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide?
The InChIKey is WWCVJWJISJXRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-4-10-8-9(3)6-7-11(10)16-12(17)13(14,15)5-2/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide?
2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide has a molecular weight of 318.64 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chloro-N-(2-ethyl-4-methylphenyl)butanamide is sourced from PubChem (CID 20511655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).