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

C12H15Cl2NO — CID 106863994

IUPAC2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)CCCl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO/c1-8-3-4-10(11(14)7-8)12(16)15-9(2)5-6-13/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)
InChIKeyCATPDUZHPMNQSQ-UHFFFAOYSA-N
MW260.16 g/mol
LogP3.40
Rot. Bonds4

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

2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide (PubChem CID 106863994) 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)-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide
PubChem CID106863994
Molecular FormulaC12H15Cl2NO
Molecular Weight260.16 g/mol
Exact Mass259.05
IUPAC Name2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)CCCl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO/c1-8-3-4-10(11(14)7-8)12(16)15-9(2)5-6-13/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)
InChIKeyCATPDUZHPMNQSQ-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'}

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Related Compounds

2,4-dichloro-N-(4-chlorobutan-2-yl)benzamide
CID 83178224
2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide
CID 106863924
2,4-dichloro-N-(5-chloropentan-2-yl)benzamide
CID 114305887
(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616
4-chloro-N-(4-chlorobutan-2-yl)-2-fluorobenzamide
CID 83187469
2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide
CID 106509851
N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-chloro-4-methylbenzamide
CID 100520474
(2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 106860703
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
(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 107144325

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide?
The IUPAC name of 2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide (CID 106863994) is 2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide is Cc1ccc(C(=O)NC(C)CCCl)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide?
The InChIKey is CATPDUZHPMNQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO/c1-8-3-4-10(11(14)7-8)12(16)15-9(2)5-6-13/h3-4,7,9H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide?
2-chloro-N-(4-chlorobutan-2-yl)-4-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)-4-methylbenzamide is sourced from PubChem (CID 106863994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).