2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one

C19H23NO4S — CID 46307687

IUPAC2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one
SMILESCCC(Oc1ccc(N)cc1)C(=O)c1cc(OC)c(SC)cc1OC
InChIInChI=1S/C19H23NO4S/c1-5-15(24-13-8-6-12(20)7-9-13)19(21)14-10-17(23-3)18(25-4)11-16(14)22-2/h6-11,15H,5,20H2,1-4H3
InChIKeyFLAYHYKSDWKTIZ-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.05
Rot. Bonds8

About 2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one

2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one (PubChem CID 46307687) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one.

Molecular Properties

Compound Name2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one
PubChem CID46307687
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one
SMILESCCC(Oc1ccc(N)cc1)C(=O)c1cc(OC)c(SC)cc1OC
InChIInChI=1S/C19H23NO4S/c1-5-15(24-13-8-6-12(20)7-9-13)19(21)14-10-17(23-3)18(25-4)11-16(14)22-2/h6-11,15H,5,20H2,1-4H3
InChIKeyFLAYHYKSDWKTIZ-UHFFFAOYSA-N
XLogP4.05
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
CID 46307671
2-(2-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
CID 46307371
2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)propan-1-one
CID 46307670
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
1-(2,5-dimethoxyphenyl)-2-ethoxybutan-1-one
CID 116707667
(2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid
CID 1268135
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenoxy)butanamide
CID 93486662
(2R)-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenoxy)butanamide
CID 99956520
2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one
CID 82254816
2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one
CID 46307411
2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide
CID 175850225
(2S)-2-(4-methoxyphenoxy)butanoate
CID 7269180

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one?
The IUPAC name of 2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one (CID 46307687) is 2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one.
What is the SMILES notation for 2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one?
The canonical SMILES for 2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one is CCC(Oc1ccc(N)cc1)C(=O)c1cc(OC)c(SC)cc1OC.
What is the InChIKey of 2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one?
The InChIKey is FLAYHYKSDWKTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-5-15(24-13-8-6-12(20)7-9-13)19(21)14-10-17(23-3)18(25-4)11-16(14)22-2/h6-11,15H,5,20H2,1-4H3.
What are the key properties of 2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one?
2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one has a molecular weight of 361.46 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one is sourced from PubChem (CID 46307687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).