2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol

C16H18ClNO4 — CID 46307228

IUPAC2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol
SMILESCOc1cc(Cl)c(C(O)COc2ccc(N)cc2)cc1OC
InChIInChI=1S/C16H18ClNO4/c1-20-15-7-12(13(17)8-16(15)21-2)14(19)9-22-11-5-3-10(18)4-6-11/h3-8,14,19H,9,18H2,1-2H3
InChIKeyIRGPYOHXPALLHJ-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.05
Rot. Bonds6

About 2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol

2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol (PubChem CID 46307228) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol.

Molecular Properties

Compound Name2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol
PubChem CID46307228
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol
SMILESCOc1cc(Cl)c(C(O)COc2ccc(N)cc2)cc1OC
InChIInChI=1S/C16H18ClNO4/c1-20-15-7-12(13(17)8-16(15)21-2)14(19)9-22-11-5-3-10(18)4-6-11/h3-8,14,19H,9,18H2,1-2H3
InChIKeyIRGPYOHXPALLHJ-UHFFFAOYSA-N
XLogP3.05
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-propan-2-ylphenyl)ethanol
CID 46307232
2-amino-1-(2,5-dichloro-4-methoxyphenyl)ethanol
CID 82291508
1-(4-aminophenyl)-2-(2,4,5-trichlorophenoxy)ethanol
CID 62265767
1-(4-aminophenyl)-2-(3-chloro-4-fluorophenoxy)ethanol
CID 63877954
1-(4-aminophenyl)-2-(2-methoxy-4-methylphenoxy)ethanol
CID 62265588
1-(5-chloro-2-methoxyphenyl)-2-phenoxyethanol
CID 62790142
1-(4-aminophenyl)-2-[4-(2-methoxyethyl)phenoxy]ethanol
CID 62266291
1-(4-aminophenyl)-2-[(5-chloro-3-pyridinyl)oxy]ethanol
CID 64601162
(1R)-2-amino-1-(2,4,5-trimethoxyphenyl)ethanol
CID 28743465
2-(3-chlorophenoxy)-1-(4-methoxy-2,5-dimethylphenyl)ethanol
CID 105124244
1-(2-methoxyphenyl)-2-(4-propylphenoxy)ethanol
CID 62549968
2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol
CID 83943587

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol?
The IUPAC name of 2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol (CID 46307228) is 2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol.
What is the SMILES notation for 2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol?
The canonical SMILES for 2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol is COc1cc(Cl)c(C(O)COc2ccc(N)cc2)cc1OC.
What is the InChIKey of 2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol?
The InChIKey is IRGPYOHXPALLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-20-15-7-12(13(17)8-16(15)21-2)14(19)9-22-11-5-3-10(18)4-6-11/h3-8,14,19H,9,18H2,1-2H3.
What are the key properties of 2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol?
2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol has a molecular weight of 323.78 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)-1-(2-chloro-4,5-dimethoxyphenyl)ethanol is sourced from PubChem (CID 46307228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).