N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide

C15H22ClNO — CID 114304484

IUPACN-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)NC(CC)(CC)CCl
InChIInChI=1S/C15H22ClNO/c1-4-12-9-7-8-10-13(12)14(18)17-15(5-2,6-3)11-16/h7-10H,4-6,11H2,1-3H3,(H,17,18)
InChIKeySESKTKPTVBBYEL-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.78
Rot. Bonds6

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

N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide (PubChem CID 114304484) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide
PubChem CID114304484
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)NC(CC)(CC)CCl
InChIInChI=1S/C15H22ClNO/c1-4-12-9-7-8-10-13(12)14(18)17-15(5-2,6-3)11-16/h7-10H,4-6,11H2,1-3H3,(H,17,18)
InChIKeySESKTKPTVBBYEL-UHFFFAOYSA-N
XLogP3.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.78
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-(chloromethyl)pentan-3-yl]benzamide
CID 114304558
N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide
CID 113275780
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-methylpyridine-3-carboxamide
CID 107867796
N-[3-(chloromethyl)pentan-3-yl]-1-benzofuran-3-carboxamide
CID 113273354
N-[3-(hydroxymethyl)pentan-3-yl]-2-(methoxymethyl)benzamide
CID 62519943
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517955
N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
CID 114304552
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide
CID 114010841
2-bromo-N-[3-(chloromethyl)pentan-3-yl]furan-3-carboxamide
CID 106856134
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide
CID 107867672

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide (CID 114304484) is N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide is CCc1ccccc1C(=O)NC(CC)(CC)CCl.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide?
The InChIKey is SESKTKPTVBBYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-4-12-9-7-8-10-13(12)14(18)17-15(5-2,6-3)11-16/h7-10H,4-6,11H2,1-3H3,(H,17,18).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide?
N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide has a molecular weight of 267.80 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide is sourced from PubChem (CID 114304484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).