1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol

C14H23NO2S — CID 107748428

IUPAC1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol
SMILESCCCCCSCC(O)COc1ccc(N)cc1
InChIInChI=1S/C14H23NO2S/c1-2-3-4-9-18-11-13(16)10-17-14-7-5-12(15)6-8-14/h5-8,13,16H,2-4,9-11,15H2,1H3
InChIKeyFFOGWRLCKOUXFN-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.93
Rot. Bonds9

About 1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol

1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol (PubChem CID 107748428) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol
PubChem CID107748428
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol
SMILESCCCCCSCC(O)COc1ccc(N)cc1
InChIInChI=1S/C14H23NO2S/c1-2-3-4-9-18-11-13(16)10-17-14-7-5-12(15)6-8-14/h5-8,13,16H,2-4,9-11,15H2,1H3
InChIKeyFFOGWRLCKOUXFN-UHFFFAOYSA-N
XLogP2.93
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenoxy)-3-octylsulfanylpropan-2-ol
CID 21423823
1-butylsulfanyl-3-(4-chlorophenoxy)propan-2-ol
CID 11346386
methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate
CID 62268640
1-(4-aminophenoxy)-3-[butyl(2-hydroxyethyl)amino]propan-2-ol
CID 61444137
1-butoxy-3-pentylsulfanylpropan-2-ol
CID 107266532
1-(4-aminophenoxy)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-2-ol
CID 112657713
(2R)-1-(4-aminophenoxy)-3-(dimethylamino)propan-2-ol
CID 51863667
3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol
CID 177455038
1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol
CID 66113610
1-(4-aminophenoxy)-3-[ethyl(2-ethylbutyl)amino]propan-2-ol
CID 43587427
1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol
CID 103912157
1-octoxy-3-octylsulfanylpropan-2-ol
CID 21423987

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol?
The IUPAC name of 1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol (CID 107748428) is 1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol?
The canonical SMILES for 1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol is CCCCCSCC(O)COc1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol?
The InChIKey is FFOGWRLCKOUXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-2-3-4-9-18-11-13(16)10-17-14-7-5-12(15)6-8-14/h5-8,13,16H,2-4,9-11,15H2,1H3.
What are the key properties of 1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol?
1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol has a molecular weight of 269.41 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol is sourced from PubChem (CID 107748428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).