1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol

C16H21NO3S — CID 10425344

IUPAC1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol
SMILESOCCCNCC(O)COc1ccc(-c2ccsc2)cc1
InChIInChI=1S/C16H21NO3S/c18-8-1-7-17-10-15(19)11-20-16-4-2-13(3-5-16)14-6-9-21-12-14/h2-6,9,12,15,17-19H,1,7-8,10-11H2
InChIKeyOBTLAPIAGXSLNP-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.13
Rot. Bonds9

About 1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol

1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol (PubChem CID 10425344) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol
PubChem CID10425344
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol
SMILESOCCCNCC(O)COc1ccc(-c2ccsc2)cc1
InChIInChI=1S/C16H21NO3S/c18-8-1-7-17-10-15(19)11-20-16-4-2-13(3-5-16)14-6-9-21-12-14/h2-6,9,12,15,17-19H,1,7-8,10-11H2
InChIKeyOBTLAPIAGXSLNP-UHFFFAOYSA-N
XLogP2.13
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]phenol
CID 11481559
6-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]hexan-1-ol
CID 107851729
1-pyrrolidin-1-yl-3-(4-thiophen-3-ylphenoxy)propan-2-ol
CID 10380266
4-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]phenol
CID 118334706
1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol
CID 60633820
1-(4-methylphenoxy)-3-[3-[methyl(propan-2-yl)amino]propylamino]propan-2-ol
CID 106045815
1-[3-(dimethylamino)propylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60635246
1-(2,6-dimethylphenoxy)-3-(3-hydroxypropylamino)propan-2-ol
CID 60633561
3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]propan-1-ol
CID 106434996
1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 126581077
2-[4-[2-[(2-hydroxy-3-thiophen-3-yloxypropyl)amino]ethoxy]phenoxy]acetamide;hydrochloride
CID 70366767

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol?
The IUPAC name of 1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol (CID 10425344) is 1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol?
The canonical SMILES for 1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol is OCCCNCC(O)COc1ccc(-c2ccsc2)cc1.
What is the InChIKey of 1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol?
The InChIKey is OBTLAPIAGXSLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-8-1-7-17-10-15(19)11-20-16-4-2-13(3-5-16)14-6-9-21-12-14/h2-6,9,12,15,17-19H,1,7-8,10-11H2.
What are the key properties of 1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol?
1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol has a molecular weight of 307.41 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropylamino)-3-(4-thiophen-3-ylphenoxy)propan-2-ol is sourced from PubChem (CID 10425344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).