N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide

C9H17Cl2NO2 — CID 107867504

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide
SMILESCCOCC(=O)NC(CC)(CCl)CCl
InChIInChI=1S/C9H17Cl2NO2/c1-3-9(6-10,7-11)12-8(13)5-14-4-2/h3-7H2,1-2H3,(H,12,13)
InChIKeyKAACDMYHBQXZCF-UHFFFAOYSA-N
MW242.15 g/mol
LogP1.77
Rot. Bonds7

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide

N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide (PubChem CID 107867504) has the molecular formula C9H17Cl2NO2 and a molecular weight of 242.15 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide
PubChem CID107867504
Molecular FormulaC9H17Cl2NO2
Molecular Weight242.15 g/mol
Exact Mass241.06
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide
SMILESCCOCC(=O)NC(CC)(CCl)CCl
InChIInChI=1S/C9H17Cl2NO2/c1-3-9(6-10,7-11)12-8(13)5-14-4-2/h3-7H2,1-2H3,(H,12,13)
InChIKeyKAACDMYHBQXZCF-UHFFFAOYSA-N
XLogP1.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethoxyacetyl)amino]-2-ethylbutanoic acid
CID 79806522
N-(3-carbamothioylpentan-3-yl)-2-ethoxyacetamide
CID 61121561
N-(1-bromo-2-methylpropan-2-yl)-2-ethoxyacetamide
CID 114308041
3-[(2-ethoxyacetyl)amino]-3-methylbutanamide
CID 104579494
N-(2-amino-2-ethylbutyl)-2-ethoxyacetamide;hydrochloride
CID 119642392
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-(2-chlorophenyl)acetamide
CID 114010841
N-(4-chloro-2,2-dimethylbutyl)-2-ethoxyacetamide
CID 106143075
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107867488
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104630084
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide
CID 107867522
2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide
CID 107867700
2-[(2-ethoxyacetyl)amino]-3-methoxy-2-methylpropanoic acid
CID 115910312

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide (CID 107867504) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide is CCOCC(=O)NC(CC)(CCl)CCl.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide?
The InChIKey is KAACDMYHBQXZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl2NO2/c1-3-9(6-10,7-11)12-8(13)5-14-4-2/h3-7H2,1-2H3,(H,12,13).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide has a molecular weight of 242.15 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-ethoxyacetamide is sourced from PubChem (CID 107867504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).