2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide

C12H15Cl2NO — CID 83178225

IUPAC2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)CCCl)c1Cl
InChIInChI=1S/C12H15Cl2NO/c1-8-4-3-5-10(11(8)14)12(16)15-9(2)6-7-13/h3-5,9H,6-7H2,1-2H3,(H,15,16)
InChIKeyBCFRTCAFNVFTHX-UHFFFAOYSA-N
MW260.16 g/mol
LogP3.40
Rot. Bonds4

About 2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide

2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide (PubChem CID 83178225) has the molecular formula C12H15Cl2NO and a molecular weight of 260.16 g/mol. Its IUPAC name is 2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide
PubChem CID83178225
Molecular FormulaC12H15Cl2NO
Molecular Weight260.16 g/mol
Exact Mass259.05
IUPAC Name2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)CCCl)c1Cl
InChIInChI=1S/C12H15Cl2NO/c1-8-4-3-5-10(11(8)14)12(16)15-9(2)6-7-13/h3-5,9H,6-7H2,1-2H3,(H,15,16)
InChIKeyBCFRTCAFNVFTHX-UHFFFAOYSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(4-chlorobutan-2-yl)-3-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-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013
2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide
CID 107859884
N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide
CID 114299454
N-(4-chlorobutan-2-yl)-2-ethylbenzamide
CID 83179695
2-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide
CID 103945018
methyl 2-[(2-chloro-3-methylbenzoyl)amino]pentanoate
CID 176962244
2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide
CID 106863994
2,3-dimethyl-N-pentan-2-ylbenzamide
CID 71253299
2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid
CID 139013520
2,4-dichloro-N-(4-chlorobutan-2-yl)benzamide
CID 83178224
N-butan-2-yl-2-hydroxy-3-methylbenzamide
CID 43176510
4-chloro-N-(4-chlorobutan-2-yl)-2-fluorobenzamide
CID 83187469

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide?
The IUPAC name of 2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide (CID 83178225) is 2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide.
What is the SMILES notation for 2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide?
The canonical SMILES for 2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide is Cc1cccc(C(=O)NC(C)CCCl)c1Cl.
What is the InChIKey of 2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide?
The InChIKey is BCFRTCAFNVFTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO/c1-8-4-3-5-10(11(8)14)12(16)15-9(2)6-7-13/h3-5,9H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide?
2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide has a molecular weight of 260.16 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide is sourced from PubChem (CID 83178225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).