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

C5H13NO4 — CID 168864563

IUPAC1-(1,1-dihydroxyethylamino)propane-1,2-diol
SMILESCC(O)C(O)NC(C)(O)O
InChIInChI=1S/C5H13NO4/c1-3(7)4(8)6-5(2,9)10/h3-4,6-10H,1-2H3
InChIKeyVNAQVKQRHZVVFE-UHFFFAOYSA-N
MW151.16 g/mol
LogP-2.07
Rot. Bonds3

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

1-(1,1-dihydroxyethylamino)propane-1,2-diol (PubChem CID 168864563) has the molecular formula C5H13NO4 and a molecular weight of 151.16 g/mol. Its IUPAC name is 1-(1,1-dihydroxyethylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-(1,1-dihydroxyethylamino)propane-1,2-diol
PubChem CID168864563
Molecular FormulaC5H13NO4
Molecular Weight151.16 g/mol
Exact Mass151.08
IUPAC Name1-(1,1-dihydroxyethylamino)propane-1,2-diol
SMILESCC(O)C(O)NC(C)(O)O
InChIInChI=1S/C5H13NO4/c1-3(7)4(8)6-5(2,9)10/h3-4,6-10H,1-2H3
InChIKeyVNAQVKQRHZVVFE-UHFFFAOYSA-N
XLogP-2.07
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 5-2.07
H-Bond Donors ≤ 55
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

1-(2-hydroxypropan-2-ylamino)-2-methylpropan-1-ol;hydrate
CID 173445935
1-amino-1-(1-hydroxyethylamino)ethanol
CID 57311294
3-(1-hydroxyethyl)-2,4-dimethylpentane-2,4-diol
CID 87799633
1-(tert-butylamino)-2-methylpropan-1-ol
CID 23232997
3-tert-butyl-4,4-dimethylpentan-2-ol
CID 59805518
methanol;2-methylpropan-2-ol;bis(propan-2-ol)
CID 173031794
2,3-dimethylpentane-2,4-diol
CID 12896299
1-(tert-butylamino)-2-chloropropan-1-ol
CID 88799444
chromium;tetrakis(ethane-1,1-diol)
CID 59348393
(2R,3R)-butane-2,3-diol;(2R,3S)-butane-2,3-diol
CID 161487042
2-[bis(1-hydroxyethyl)amino]propan-2-ol;hydrochloride
CID 175101401
2-methylbutan-2-ol;3-methylbutan-2-ol
CID 87324664

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dihydroxyethylamino)propane-1,2-diol?
The IUPAC name of 1-(1,1-dihydroxyethylamino)propane-1,2-diol (CID 168864563) is 1-(1,1-dihydroxyethylamino)propane-1,2-diol.
What is the SMILES notation for 1-(1,1-dihydroxyethylamino)propane-1,2-diol?
The canonical SMILES for 1-(1,1-dihydroxyethylamino)propane-1,2-diol is CC(O)C(O)NC(C)(O)O.
What is the InChIKey of 1-(1,1-dihydroxyethylamino)propane-1,2-diol?
The InChIKey is VNAQVKQRHZVVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO4/c1-3(7)4(8)6-5(2,9)10/h3-4,6-10H,1-2H3.
What are the key properties of 1-(1,1-dihydroxyethylamino)propane-1,2-diol?
1-(1,1-dihydroxyethylamino)propane-1,2-diol has a molecular weight of 151.16 g/mol, XLogP of -2.07, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dihydroxyethylamino)propane-1,2-diol is sourced from PubChem (CID 168864563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).