1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol

C14H21NO3S — CID 55141495

IUPAC1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol
SMILESNc1cccc(OCC(O)CSC2CCOCC2)c1
InChIInChI=1S/C14H21NO3S/c15-11-2-1-3-13(8-11)18-9-12(16)10-19-14-4-6-17-7-5-14/h1-3,8,12,14,16H,4-7,9-10,15H2
InChIKeyKKEQTHZJALCLTF-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.92
Rot. Bonds6

About 1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol

1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol (PubChem CID 55141495) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol
PubChem CID55141495
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol
SMILESNc1cccc(OCC(O)CSC2CCOCC2)c1
InChIInChI=1S/C14H21NO3S/c15-11-2-1-3-13(8-11)18-9-12(16)10-19-14-4-6-17-7-5-14/h1-3,8,12,14,16H,4-7,9-10,15H2
InChIKeyKKEQTHZJALCLTF-UHFFFAOYSA-N
XLogP1.92
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 62268494
1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol
CID 66113610
1-(3-aminophenoxy)-3-(2-methylfuran-3-yl)sulfanylpropan-2-ol
CID 107779961
1-(3-aminophenoxy)-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 43364555
1-(3-chlorophenoxy)-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63712910
1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol
CID 106667883
1-(3-aminophenoxy)-3-(3-methylpyrrolidin-1-yl)propan-2-ol
CID 61223978
1-(3-aminophenoxy)-3-(3-methoxyphenoxy)propan-2-ol
CID 62269535
1-(3-aminophenoxy)-3-ethoxypropan-2-ol
CID 10680007
1-(3-aminophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 43364468
1-(3-chlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 54937624
1-(3-aminophenoxy)-3-(4-cyclopropylpiperazin-1-yl)propan-2-ol
CID 61439939

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol (CID 55141495) is 1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol is Nc1cccc(OCC(O)CSC2CCOCC2)c1.
What is the InChIKey of 1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol?
The InChIKey is KKEQTHZJALCLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c15-11-2-1-3-13(8-11)18-9-12(16)10-19-14-4-6-17-7-5-14/h1-3,8,12,14,16H,4-7,9-10,15H2.
What are the key properties of 1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol?
1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol has a molecular weight of 283.39 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 55141495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).