3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol

C12H19NO6 — CID 70408589

IUPAC3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol
SMILESNc1cc(OCC(O)CO)cc(OCC(O)CO)c1
InChIInChI=1S/C12H19NO6/c13-8-1-11(18-6-9(16)4-14)3-12(2-8)19-7-10(17)5-15/h1-3,9-10,14-17H,4-7,13H2
InChIKeyLZCILRGBQVCCKS-UHFFFAOYSA-N
MW273.28 g/mol
LogP-1.27
Rot. Bonds8

About 3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol

3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol (PubChem CID 70408589) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol
PubChem CID70408589
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol
SMILESNc1cc(OCC(O)CO)cc(OCC(O)CO)c1
InChIInChI=1S/C12H19NO6/c13-8-1-11(18-6-9(16)4-14)3-12(2-8)19-7-10(17)5-15/h1-3,9-10,14-17H,4-7,13H2
InChIKeyLZCILRGBQVCCKS-UHFFFAOYSA-N
XLogP-1.27
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol
CID 18362183
3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol
CID 66816322
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
actinium;3-phenoxypropane-1,2-diol
CID 22981458
3-(5-amino-2-bromophenoxy)propane-1,2-diol
CID 103008699
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
3-(4-amino-2-methoxyphenoxy)propane-1,2-diol
CID 82842415
(2R)-3-(3-phenylmethoxyphenoxy)propane-1,2-diol
CID 129362160
1-(3-aminophenoxy)-3-(3-methoxyphenoxy)propan-2-ol
CID 62269535
3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 168796555
3-(2,3-dihydroxypropoxy)benzenecarbothioamide
CID 82849718

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol?
The IUPAC name of 3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol (CID 70408589) is 3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol is Nc1cc(OCC(O)CO)cc(OCC(O)CO)c1.
What is the InChIKey of 3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol?
The InChIKey is LZCILRGBQVCCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c13-8-1-11(18-6-9(16)4-14)3-12(2-8)19-7-10(17)5-15/h1-3,9-10,14-17H,4-7,13H2.
What are the key properties of 3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol?
3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol has a molecular weight of 273.28 g/mol, XLogP of -1.27, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-5-(2,3-dihydroxypropoxy)phenoxy]propane-1,2-diol is sourced from PubChem (CID 70408589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).