N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide

C13H17Cl2NO2 — CID 113273495

IUPACN-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide
SMILESCC(C)C(CCl)NC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-9(2)12(7-14)16-13(17)8-18-11-5-3-4-10(15)6-11/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)
InChIKeyIWVRXWFXDBUGMO-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.10
Rot. Bonds6

About N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide

N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide (PubChem CID 113273495) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide
PubChem CID113273495
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide
SMILESCC(C)C(CCl)NC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-9(2)12(7-14)16-13(17)8-18-11-5-3-4-10(15)6-11/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)
InChIKeyIWVRXWFXDBUGMO-UHFFFAOYSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.10
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-(3-chlorophenoxy)acetyl]amino]propanoic acid
CID 43239395
N-[(2R)-1-aminopropan-2-yl]-2-(3-chlorophenoxy)acetamide
CID 104872802
2-(3-chlorophenoxy)-N-(3-oxopentan-2-yl)acetamide
CID 64996994
(2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964349
2-(3-chlorophenoxy)-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701670
2-(3-chlorophenoxy)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 99133008
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80750925
N-(4-chloro-2-methylbutyl)-2-(3-chlorophenoxy)acetamide
CID 114306028
2-(3-aminophenoxy)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79248730
2-(3-fluorophenoxy)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79252060
(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822042
N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(3-chlorophenoxy)acetamide
CID 76937630

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide (CID 113273495) is N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide is CC(C)C(CCl)NC(=O)COc1cccc(Cl)c1.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide?
The InChIKey is IWVRXWFXDBUGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-9(2)12(7-14)16-13(17)8-18-11-5-3-4-10(15)6-11/h3-6,9,12H,7-8H2,1-2H3,(H,16,17).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide?
N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide has a molecular weight of 290.19 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide is sourced from PubChem (CID 113273495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).