2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide

C13H17Cl2NO — CID 106863924

IUPAC2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CCl)C(C)C)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-8(2)12(7-14)16-13(17)10-5-4-9(3)6-11(10)15/h4-6,8,12H,7H2,1-3H3,(H,16,17)
InChIKeyZBGXZGMGEFBVTO-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.64
Rot. Bonds4

About 2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide

2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide (PubChem CID 106863924) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide
PubChem CID106863924
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CCl)C(C)C)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-8(2)12(7-14)16-13(17)10-5-4-9(3)6-11(10)15/h4-6,8,12H,7H2,1-3H3,(H,16,17)
InChIKeyZBGXZGMGEFBVTO-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide 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

2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide
CID 106863994
(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616
2-chloro-N-(1-chloro-3-methoxypropan-2-yl)-4-methylbenzamide
CID 106183345
2-chloro-N-(2-chloro-1-phenylethyl)-4-methylbenzamide
CID 106863896
N-(1-chloro-4-methylpentan-3-yl)-2,4-dimethylbenzamide
CID 114177660
N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide
CID 114305541
4-bromo-2-chloro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859840
2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide
CID 106864028
(2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 106860703
4-chloro-N-(1-chloro-3-methylbutan-2-yl)benzamide
CID 114305535
N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide
CID 114305601
N-(1-chloro-4-methylpentan-3-yl)-2-hydroxy-5-methylbenzamide
CID 114177673

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide?
The IUPAC name of 2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide (CID 106863924) is 2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide is Cc1ccc(C(=O)NC(CCl)C(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide?
The InChIKey is ZBGXZGMGEFBVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-8(2)12(7-14)16-13(17)10-5-4-9(3)6-11(10)15/h4-6,8,12H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide?
2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide has a molecular weight of 274.19 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide is sourced from PubChem (CID 106863924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).