3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide

C13H17Cl2NO — CID 114305932

IUPAC3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)CCCCl)cc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-9-5-6-11(8-12(9)15)13(17)16-10(2)4-3-7-14/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyLUYKMPAYWGEAIK-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.79
Rot. Bonds5

About 3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide

3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide (PubChem CID 114305932) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide
PubChem CID114305932
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)CCCCl)cc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-9-5-6-11(8-12(9)15)13(17)16-10(2)4-3-7-14/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyLUYKMPAYWGEAIK-UHFFFAOYSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.79
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-bromo-4-chloro-N-(5-chloropentan-2-yl)benzamide
CID 107993905
N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide
CID 113273558
3-chloro-N-(5-chloropentan-2-yl)benzamide
CID 114305976
3,5-dichloro-N-(5-chloropentan-2-yl)benzamide
CID 114305934
3-chloro-N-(5-chloropentyl)-4-methylbenzamide
CID 107321227
3-bromo-N-(5-chloropentan-2-yl)-4-fluorobenzamide
CID 107956695
3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
CID 63195497
N-[(2S)-6-aminohexan-2-yl]-3,4-dichlorobenzamide;sulfane
CID 158295050
3,4-dichloro-N-[(2S)-4-hydroxybutan-2-yl]benzamide
CID 97019669
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609
2,4-dichloro-N-(5-chloropentan-2-yl)benzamide
CID 114305887
N-[(2S)-1-aminopropan-2-yl]-4-chloro-3-methylbenzamide
CID 120508709

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide?
The IUPAC name of 3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide (CID 114305932) is 3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide is Cc1ccc(C(=O)NC(C)CCCCl)cc1Cl.
What is the InChIKey of 3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide?
The InChIKey is LUYKMPAYWGEAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-9-5-6-11(8-12(9)15)13(17)16-10(2)4-3-7-14/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide?
3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide has a molecular weight of 274.19 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-chloropentan-2-yl)-4-methylbenzamide is sourced from PubChem (CID 114305932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).