3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol

C12H19NO4 — CID 66174868

IUPAC3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol
SMILESCCOc1cccc(CNCC(O)CO)c1O
InChIInChI=1S/C12H19NO4/c1-2-17-11-5-3-4-9(12(11)16)6-13-7-10(15)8-14/h3-5,10,13-16H,2,6-8H2,1H3
InChIKeyGDERUBCBSDBKNU-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.23
Rot. Bonds7

About 3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol

3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol (PubChem CID 66174868) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol
PubChem CID66174868
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol
SMILESCCOc1cccc(CNCC(O)CO)c1O
InChIInChI=1S/C12H19NO4/c1-2-17-11-5-3-4-9(12(11)16)6-13-7-10(15)8-14/h3-5,10,13-16H,2,6-8H2,1H3
InChIKeyGDERUBCBSDBKNU-UHFFFAOYSA-N
XLogP0.23
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(2,2-difluoroethylamino)methyl]-6-ethoxyphenol
CID 115405717
2-ethoxy-6-[(2-methylbutylamino)methyl]phenol
CID 62693047
2-[[2-(dimethylamino)propylamino]methyl]-6-ethoxyphenol
CID 54913244
2-ethoxy-6-[(2-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 78916438
(2R)-3-[(2,3-dimethoxyphenyl)methylamino]propane-1,2-diol
CID 96915436
2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol
CID 115603081
2-ethoxy-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 62732395
2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol
CID 115604282
2-ethoxy-6-[[(2-ethoxy-2-methylpropyl)amino]methyl]phenol
CID 114941057
2-ethoxy-6-[(pyridin-4-ylmethylamino)methyl]phenol
CID 28669757
4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60918198
2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol
CID 61016649

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol?
The IUPAC name of 3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol (CID 66174868) is 3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol?
The canonical SMILES for 3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol is CCOc1cccc(CNCC(O)CO)c1O.
What is the InChIKey of 3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol?
The InChIKey is GDERUBCBSDBKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-17-11-5-3-4-9(12(11)16)6-13-7-10(15)8-14/h3-5,10,13-16H,2,6-8H2,1H3.
What are the key properties of 3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol?
3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol has a molecular weight of 241.29 g/mol, XLogP of 0.23, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol is sourced from PubChem (CID 66174868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).