1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol

C13H20N2O4 — CID 106667883

IUPAC1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol
SMILESNc1cccc(OCC(O)CN2CC(O)C(O)C2)c1
InChIInChI=1S/C13H20N2O4/c14-9-2-1-3-11(4-9)19-8-10(16)5-15-6-12(17)13(18)7-15/h1-4,10,12-13,16-18H,5-8,14H2
InChIKeyVQTLUDNHJIPPRF-UHFFFAOYSA-N
MW268.31 g/mol
LogP-0.95
Rot. Bonds5

About 1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol

1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol (PubChem CID 106667883) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol
PubChem CID106667883
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol
SMILESNc1cccc(OCC(O)CN2CC(O)C(O)C2)c1
InChIInChI=1S/C13H20N2O4/c14-9-2-1-3-11(4-9)19-8-10(16)5-15-6-12(17)13(18)7-15/h1-4,10,12-13,16-18H,5-8,14H2
InChIKeyVQTLUDNHJIPPRF-UHFFFAOYSA-N
XLogP-0.95
TPSA99.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 43364468
1-(3-aminophenoxy)-3-(3-methylpyrrolidin-1-yl)propan-2-ol
CID 61223978
1-(3-aminophenoxy)-3-(4-cyclopropylpiperazin-1-yl)propan-2-ol
CID 61439939
1-(3-aminophenoxy)-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 43364555
1-(3-aminophenoxy)-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
CID 114797133
1-(3-aminophenoxy)-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 43364505
1-(3-aminophenoxy)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
CID 43581117
1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol
CID 63603134
1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol
CID 65283726
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 42219804
(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 829491
3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile
CID 115559886

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol (CID 106667883) is 1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol is Nc1cccc(OCC(O)CN2CC(O)C(O)C2)c1.
What is the InChIKey of 1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol?
The InChIKey is VQTLUDNHJIPPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c14-9-2-1-3-11(4-9)19-8-10(16)5-15-6-12(17)13(18)7-15/h1-4,10,12-13,16-18H,5-8,14H2.
What are the key properties of 1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol?
1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol has a molecular weight of 268.31 g/mol, XLogP of -0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106667883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).