3-(2,2-dimethoxyethylamino)propane-1,2-diol

C7H17NO4 — CID 60650308

IUPAC3-(2,2-dimethoxyethylamino)propane-1,2-diol
SMILESCOC(CNCC(O)CO)OC
InChIInChI=1S/C7H17NO4/c1-11-7(12-2)4-8-3-6(10)5-9/h6-10H,3-5H2,1-2H3
InChIKeyHGYZEWLDQZPZFT-UHFFFAOYSA-N
MW179.22 g/mol
LogP-1.45
Rot. Bonds7

About 3-(2,2-dimethoxyethylamino)propane-1,2-diol

3-(2,2-dimethoxyethylamino)propane-1,2-diol (PubChem CID 60650308) has the molecular formula C7H17NO4 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethylamino)propane-1,2-diol.

Molecular Properties

Compound Name3-(2,2-dimethoxyethylamino)propane-1,2-diol
PubChem CID60650308
Molecular FormulaC7H17NO4
Molecular Weight179.22 g/mol
Exact Mass179.12
IUPAC Name3-(2,2-dimethoxyethylamino)propane-1,2-diol
SMILESCOC(CNCC(O)CO)OC
InChIInChI=1S/C7H17NO4/c1-11-7(12-2)4-8-3-6(10)5-9/h6-10H,3-5H2,1-2H3
InChIKeyHGYZEWLDQZPZFT-UHFFFAOYSA-N
XLogP-1.45
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[[(2S)-2,3-dihydroxypropyl]amino]propane-1,2-diol
CID 93482173
3-[(3-methoxy-2-methylpropyl)amino]propane-1,2-diol
CID 76929562
3-(2,2-dimethoxyethylamino)-2-hydroxypropanamide
CID 106170441
(2S)-3-[(3-hydroxy-2-methylpropyl)amino]propane-1,2-diol
CID 65036137
4-(2,2-dimethoxyethylamino)-3-methylbutan-1-ol
CID 66089423
3-(2-methylbutylamino)propane-1,2-diol
CID 58586490
3-[(2-hydroxy-4,4-dimethylpentyl)amino]propane-1,2-diol
CID 107151993
(2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol
CID 2421328
(2S)-3-(2-propan-2-yloxyethylamino)propane-1,2-diol
CID 104760155
N-(2,3-dihydroxypropyl)-2-methoxypropanamide
CID 115749574
3-(2,2-dimethoxyethylamino)-2,2-difluoropropan-1-ol
CID 106172834
3-[[2-hydroxy-3-[(3-hydroxy-2-methylpropyl)amino]propyl]amino]-2-methylpropan-1-ol
CID 88540594

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethylamino)propane-1,2-diol?
The IUPAC name of 3-(2,2-dimethoxyethylamino)propane-1,2-diol (CID 60650308) is 3-(2,2-dimethoxyethylamino)propane-1,2-diol.
What is the SMILES notation for 3-(2,2-dimethoxyethylamino)propane-1,2-diol?
The canonical SMILES for 3-(2,2-dimethoxyethylamino)propane-1,2-diol is COC(CNCC(O)CO)OC.
What is the InChIKey of 3-(2,2-dimethoxyethylamino)propane-1,2-diol?
The InChIKey is HGYZEWLDQZPZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO4/c1-11-7(12-2)4-8-3-6(10)5-9/h6-10H,3-5H2,1-2H3.
What are the key properties of 3-(2,2-dimethoxyethylamino)propane-1,2-diol?
3-(2,2-dimethoxyethylamino)propane-1,2-diol has a molecular weight of 179.22 g/mol, XLogP of -1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethylamino)propane-1,2-diol is sourced from PubChem (CID 60650308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).