O-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine

C19H25ClN2O4S — CID 20747907

IUPACO-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine
SMILESCOc1ccc(C(Cl)C(C)NCCOc2ccccc2C)cc1SOON
InChIInChI=1S/C19H25ClN2O4S/c1-13-6-4-5-7-16(13)24-11-10-22-14(2)19(20)15-8-9-17(23-3)18(12-15)27-26-25-21/h4-9,12,14,19,22H,10-11,21H2,1-3H3
InChIKeyGDXOZCREVHRYQM-UHFFFAOYSA-N
MW412.94 g/mol
LogP4.17
Rot. Bonds11

About O-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine

O-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine (PubChem CID 20747907) has the molecular formula C19H25ClN2O4S and a molecular weight of 412.94 g/mol. Its IUPAC name is O-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine.

Molecular Properties

Compound NameO-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine
PubChem CID20747907
Molecular FormulaC19H25ClN2O4S
Molecular Weight412.94 g/mol
Exact Mass412.12
IUPAC NameO-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine
SMILESCOc1ccc(C(Cl)C(C)NCCOc2ccccc2C)cc1SOON
InChIInChI=1S/C19H25ClN2O4S/c1-13-6-4-5-7-16(13)24-11-10-22-14(2)19(20)15-8-9-17(23-3)18(12-15)27-26-25-21/h4-9,12,14,19,22H,10-11,21H2,1-3H3
InChIKeyGDXOZCREVHRYQM-UHFFFAOYSA-N
XLogP4.17
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

O-[5-[(2R)-2-aminopropyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine;1-ethoxy-2-methylbenzene
CID 159923774
1-methoxy-N-[2-(2-methylphenoxy)ethyl]propan-2-amine
CID 60688548
2-[2-(2-methoxyphenoxy)ethoxy]-1-methyl-4-propan-2-ylbenzene
CID 2283991
2-[3-(2-methoxyphenoxy)propoxy]-1-methyl-4-propan-2-ylbenzene
CID 2285673
4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436
2-amino-N-[2-(2-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120667716
N-[2-(2,6-dimethoxyphenoxy)ethyl]-3-methylbutan-2-amine
CID 62570987
1-methoxy-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine
CID 62572002
N-[2-(2,5-dimethylphenoxy)ethyl]-3-methylbutan-2-amine
CID 60690317
N-methyl-2-(2-methylphenoxy)ethanamine;hydrochloride
CID 17178031
[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methanamine
CID 22681699
2-[2-(2-methoxyphenoxy)ethylamino]-1-(4-methyl-3-methylsulfanylphenyl)ethanol
CID 14676134

Frequently Asked Questions

What is the IUPAC name of O-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine?
The IUPAC name of O-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine (CID 20747907) is O-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine.
What is the SMILES notation for O-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine?
The canonical SMILES for O-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine is COc1ccc(C(Cl)C(C)NCCOc2ccccc2C)cc1SOON.
What is the InChIKey of O-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine?
The InChIKey is GDXOZCREVHRYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O4S/c1-13-6-4-5-7-16(13)24-11-10-22-14(2)19(20)15-8-9-17(23-3)18(12-15)27-26-25-21/h4-9,12,14,19,22H,10-11,21H2,1-3H3.
What are the key properties of O-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine?
O-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine has a molecular weight of 412.94 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[5-[1-chloro-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-methoxyphenyl]sulfanyloxyhydroxylamine is sourced from PubChem (CID 20747907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).