N-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide

C12H16ClNO3 — CID 86785937

IUPACN-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide
SMILESCOCCC(C)C(=O)Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-8(5-6-17-2)12(16)14-9-3-4-11(15)10(13)7-9/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
InChIKeyWNGQREQVGCNCKS-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.66
Rot. Bonds5

About N-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide

N-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide (PubChem CID 86785937) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is N-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide
PubChem CID86785937
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC NameN-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide
SMILESCOCCC(C)C(=O)Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-8(5-6-17-2)12(16)14-9-3-4-11(15)10(13)7-9/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
InChIKeyWNGQREQVGCNCKS-UHFFFAOYSA-N
XLogP2.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 119178957
methyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 18932212
N-(3-chloro-4-sulfamoylphenyl)-2-methylpentanamide
CID 43246501
2-chloro-4-[(3-methoxy-2-methylpropyl)amino]phenol
CID 107678691
ethyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 64787909
N-(3,4-dichlorophenyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119670901
1-(3-chloro-4-hydroxyphenyl)-3-(4-methoxyphenyl)urea
CID 64788507
(2S)-N-(3-chloro-4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 124557642
(2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide
CID 170264446
4-amino-N-(4-chloro-3-fluorophenyl)-2-methylbutanamide
CID 80543505
6-amino-N-(3-chloro-4-ethoxyphenyl)-2-methylheptanamide
CID 65290958
N-(4-acetamido-3-chlorophenyl)-2-methylbutanamide
CID 18149192

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide?
The IUPAC name of N-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide (CID 86785937) is N-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide.
What is the SMILES notation for N-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide?
The canonical SMILES for N-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide is COCCC(C)C(=O)Nc1ccc(O)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide?
The InChIKey is WNGQREQVGCNCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8(5-6-17-2)12(16)14-9-3-4-11(15)10(13)7-9/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16).
What are the key properties of N-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide?
N-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide has a molecular weight of 257.72 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-hydroxyphenyl)-4-methoxy-2-methylbutanamide is sourced from PubChem (CID 86785937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).