2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol

C6H15NO5 — CID 171384753

IUPAC2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCC(O)O
InChIInChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2
InChIKeyLKEJIJKPOVIMDF-UHFFFAOYSA-N
MW181.19 g/mol
LogP-3.40
Rot. Bonds6

About 2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol

2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 171384753) has the molecular formula C6H15NO5 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID171384753
Molecular FormulaC6H15NO5
Molecular Weight181.19 g/mol
Exact Mass181.10
IUPAC Name2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCC(O)O
InChIInChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2
InChIKeyLKEJIJKPOVIMDF-UHFFFAOYSA-N
XLogP-3.40
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500181.19
LogP ≤ 5-3.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-2-[[(2R)-2-hydroxypropyl]amino]propane-1,3-diol
CID 107852675
2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol
CID 107850968
2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol
CID 118459124
2-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-hydroxypropyl]amino]-2-methylpropane-1,3-diol;2-[[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]amino]-2-methylpropan-1-ol
CID 158285222
sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride
CID 173040678
2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852360
2-ethyl-2-(2-ethylbutylamino)butan-1-ol
CID 62517481
2-(2,2-difluoroethylamino)-2-ethylbutan-1-ol
CID 62518519
2-ethyl-2-(2-methylbutylamino)propane-1,3-diol
CID 103897103
1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite
CID 138635010
2-[[3-(diethylamino)-2-hydroxypropyl]amino]-2-ethylbutan-1-ol
CID 62517803
2-(1-hydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 57265452

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol (CID 171384753) is 2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)NCC(O)O.
What is the InChIKey of 2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is LKEJIJKPOVIMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2.
What are the key properties of 2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol?
2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 181.19 g/mol, XLogP of -3.40, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 171384753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).