2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol

C14H31NO4 — CID 65314677

IUPAC2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol
SMILESCCCCCCCCOCC(O)CNC(CO)CO
InChIInChI=1S/C14H31NO4/c1-2-3-4-5-6-7-8-19-12-14(18)9-15-13(10-16)11-17/h13-18H,2-12H2,1H3
InChIKeyYUYCNHXUQLTCSO-UHFFFAOYSA-N
MW277.40 g/mol
LogP0.67
Rot. Bonds14

About 2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol

2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol (PubChem CID 65314677) has the molecular formula C14H31NO4 and a molecular weight of 277.40 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol
PubChem CID65314677
Molecular FormulaC14H31NO4
Molecular Weight277.40 g/mol
Exact Mass277.23
IUPAC Name2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol
SMILESCCCCCCCCOCC(O)CNC(CO)CO
InChIInChI=1S/C14H31NO4/c1-2-3-4-5-6-7-8-19-12-14(18)9-15-13(10-16)11-17/h13-18H,2-12H2,1H3
InChIKeyYUYCNHXUQLTCSO-UHFFFAOYSA-N
XLogP0.67
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol
CID 137434475
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol
CID 83176581
(2R)-2-[(2-hydroxy-3-tetradecoxypropyl)amino]propanoic acid
CID 101333987
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol
CID 60899891
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
1-(3-hydroxypropylamino)-3-octoxypropan-2-ol
CID 60634002
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
3-decoxypropane-1,2-diol;ethoxyethane
CID 86708450
1-(4-methoxybutan-2-ylamino)-3-octoxypropan-2-ol
CID 64603424

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol?
The IUPAC name of 2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol (CID 65314677) is 2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol is CCCCCCCCOCC(O)CNC(CO)CO.
What is the InChIKey of 2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol?
The InChIKey is YUYCNHXUQLTCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO4/c1-2-3-4-5-6-7-8-19-12-14(18)9-15-13(10-16)11-17/h13-18H,2-12H2,1H3.
What are the key properties of 2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol?
2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol has a molecular weight of 277.40 g/mol, XLogP of 0.67, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol is sourced from PubChem (CID 65314677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).