ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol

C9H23NO4 — CID 156729791

IUPACethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol
SMILESCC.CCC(O)NC(CO)(CO)CO
InChIInChI=1S/C7H17NO4.C2H6/c1-2-6(12)8-7(3-9,4-10)5-11;1-2/h6,8-12H,2-5H2,1H3;1-2H3
InChIKeyGBDSMWKAUXVZOE-UHFFFAOYSA-N
MW209.29 g/mol
LogP-0.95
Rot. Bonds6

About ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol

ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol (PubChem CID 156729791) has the molecular formula C9H23NO4 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol.

Molecular Properties

Compound Nameethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol
PubChem CID156729791
Molecular FormulaC9H23NO4
Molecular Weight209.29 g/mol
Exact Mass209.16
IUPAC Nameethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol
SMILESCC.CCC(O)NC(CO)(CO)CO
InChIInChI=1S/C7H17NO4.C2H6/c1-2-6(12)8-7(3-9,4-10)5-11;1-2/h6,8-12H,2-5H2,1H3;1-2H3
InChIKeyGBDSMWKAUXVZOE-UHFFFAOYSA-N
XLogP-0.95
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 5-0.95
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

2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol
CID 87771236
2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 166453209
2-(1-hydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 57265452
2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 156729799
2-[[3-(diethylamino)-2-hydroxypropyl]amino]-2-ethylbutan-1-ol
CID 62517803
1-(propan-2-ylamino)propan-1-ol
CID 20572331
2,2-bis(hydroxymethyl)pentane-1,3-diol
CID 23108303
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butanoate
CID 107852404
2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol
CID 107850968
2-[2-(diethylamino)ethylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852678
2-ethyl-2-(2-ethylbutylamino)butan-1-ol
CID 62517481
formaldehyde;tris(1-(hydroxymethylamino)propan-1-ol)
CID 160506836

Frequently Asked Questions

What is the IUPAC name of ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol?
The IUPAC name of ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol (CID 156729791) is ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol.
What is the SMILES notation for ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol?
The canonical SMILES for ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol is CC.CCC(O)NC(CO)(CO)CO.
What is the InChIKey of ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol?
The InChIKey is GBDSMWKAUXVZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO4.C2H6/c1-2-6(12)8-7(3-9,4-10)5-11;1-2/h6,8-12H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol?
ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol has a molecular weight of 209.29 g/mol, XLogP of -0.95, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol is sourced from PubChem (CID 156729791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).