2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

C13H29NO5 — CID 166697705

IUPAC2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCNC(O)COCC(CO)(CO)CO
InChIInChI=1S/C13H29NO5/c1-2-3-4-5-6-14-12(18)7-19-11-13(8-15,9-16)10-17/h12,14-18H,2-11H2,1H3
InChIKeyQSWGRPKNPUDYHI-UHFFFAOYSA-N
MW279.38 g/mol
LogP-0.55
Rot. Bonds13

About 2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 166697705) has the molecular formula C13H29NO5 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID166697705
Molecular FormulaC13H29NO5
Molecular Weight279.38 g/mol
Exact Mass279.20
IUPAC Name2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCNC(O)COCC(CO)(CO)CO
InChIInChI=1S/C13H29NO5/c1-2-3-4-5-6-14-12(18)7-19-11-13(8-15,9-16)10-17/h12,14-18H,2-11H2,1H3
InChIKeyQSWGRPKNPUDYHI-UHFFFAOYSA-N
XLogP-0.55
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol
CID 177314961
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
1-(pentylamino)dodecan-1-ol
CID 88518034
1-(hexadecylamino)docosan-1-ol
CID 88518088
1-(octylamino)dodecan-1-ol
CID 88518081
1-(4-hydroxybutylamino)icosan-1-ol
CID 57137086
1-(4-hydroxybutylamino)tetracosan-1-ol
CID 88518032
1-(hexylamino)propan-1-ol
CID 57070645
1-(3-hydroxypropylamino)octan-1-ol
CID 57106869
1-(3-hydroxypropylamino)decan-1-ol
CID 57171427
2-(hydroxymethyl)-2-(2-hydroxypropoxymethyl)propane-1,3-diol
CID 21493299
1-(butylamino)dodecan-1-ol
CID 88517958

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 166697705) is 2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is CCCCCCNC(O)COCC(CO)(CO)CO.
What is the InChIKey of 2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is QSWGRPKNPUDYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO5/c1-2-3-4-5-6-14-12(18)7-19-11-13(8-15,9-16)10-17/h12,14-18H,2-11H2,1H3.
What are the key properties of 2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 279.38 g/mol, XLogP of -0.55, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 166697705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).