2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

C11H17NO5 — CID 107851106

IUPAC2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1cccc(O)c1O
InChIInChI=1S/C11H17NO5/c13-5-11(6-14,7-15)12-4-8-2-1-3-9(16)10(8)17/h1-3,12-17H,4-7H2
InChIKeyAVVQIIUYZIXJGH-UHFFFAOYSA-N
MW243.26 g/mol
LogP-1.10
Rot. Bonds6

About 2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107851106) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107851106
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1cccc(O)c1O
InChIInChI=1S/C11H17NO5/c13-5-11(6-14,7-15)12-4-8-2-1-3-9(16)10(8)17/h1-3,12-17H,4-7H2
InChIKeyAVVQIIUYZIXJGH-UHFFFAOYSA-N
XLogP-1.10
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.26
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol
CID 106173037
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 107850799
2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850924
3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 61318684
2-[(2,3-dichlorophenyl)methylamino]-2-ethylbutan-1-ol
CID 62523478
2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850513
3-[(2-methylanilino)methyl]benzene-1,2-diol
CID 61320102
2-ethoxy-6-[(3-ethylpentan-3-ylamino)methyl]phenol
CID 65039266
(2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid
CID 94213234
3-[(2-phenylhydrazinyl)methyl]benzene-1,2-diol
CID 169384433
3-ethylbenzene-1,2-diol;3-methylbenzene-1,2-diol
CID 158712110

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 107851106) is 2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)NCc1cccc(O)c1O.
What is the InChIKey of 2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is AVVQIIUYZIXJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c13-5-11(6-14,7-15)12-4-8-2-1-3-9(16)10(8)17/h1-3,12-17H,4-7H2.
What are the key properties of 2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 243.26 g/mol, XLogP of -1.10, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107851106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).