2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide

C13H17Cl2NO — CID 114304558

IUPAC2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
SMILESCCC(CC)(CCl)NC(=O)c1ccccc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-3-13(4-2,9-14)16-12(17)10-7-5-6-8-11(10)15/h5-8H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyGMXVVEJDQUKKBX-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.87
Rot. Bonds5

About 2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide

2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide (PubChem CID 114304558) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
PubChem CID114304558
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
SMILESCCC(CC)(CCl)NC(=O)c1ccccc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-3-13(4-2,9-14)16-12(17)10-7-5-6-8-11(10)15/h5-8H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyGMXVVEJDQUKKBX-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
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-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517955
N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide
CID 114304484
2-chloro-N-(1-chloro-2-methylbutan-2-yl)benzamide
CID 114303738
N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide
CID 114304453
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
CID 114010884
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide
CID 114010841
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methylpyridine-3-carboxamide
CID 107867796
4-chloro-N-[3-(chloromethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 82771535
N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide
CID 113273354
2-amino-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 115540629
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
CID 107868066
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide
CID 107867828

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide (CID 114304558) is 2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide is CCC(CC)(CCl)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide?
The InChIKey is GMXVVEJDQUKKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-3-13(4-2,9-14)16-12(17)10-7-5-6-8-11(10)15/h5-8H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide?
2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide has a molecular weight of 274.19 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide is sourced from PubChem (CID 114304558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).