2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol

C9H21NO4 — CID 107852422

IUPAC2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol
SMILESOCCCCCNC(CO)(CO)CO
InChIInChI=1S/C9H21NO4/c11-5-3-1-2-4-10-9(6-12,7-13)8-14/h10-14H,1-8H2
InChIKeyAINRZSVITKICEV-UHFFFAOYSA-N
MW207.27 g/mol
LogP-1.55
Rot. Bonds9

About 2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol

2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol (PubChem CID 107852422) has the molecular formula C9H21NO4 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol
PubChem CID107852422
Molecular FormulaC9H21NO4
Molecular Weight207.27 g/mol
Exact Mass207.15
IUPAC Name2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol
SMILESOCCCCCNC(CO)(CO)CO
InChIInChI=1S/C9H21NO4/c11-5-3-1-2-4-10-9(6-12,7-13)8-14/h10-14H,1-8H2
InChIKeyAINRZSVITKICEV-UHFFFAOYSA-N
XLogP-1.55
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol
CID 107865357
2-(6-hydroxyhexylamino)-2-methylpropane-1,3-diol
CID 103873312
carbonic acid;2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 137364523
12-(tert-butylamino)dodecan-1-ol
CID 159274393
12-(12-hydroxydodecylamino)dodecan-1-ol
CID 18618691
6-(2-methylbut-3-yn-2-ylamino)hexan-1-ol
CID 107703422
2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol
CID 107852406
5-[[1-amino-2-(methoxymethyl)butan-2-yl]amino]pentan-1-ol
CID 107317060
dodecane-1,12-diol;tridecane-1,13-diol
CID 87338508
hexane-1,6-diol;octane-1,8-diol
CID 21202869
pentadecane-1,15-diol
CID 518994
tricosane-1,23-diol
CID 25144332

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol (CID 107852422) is 2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol is OCCCCCNC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol?
The InChIKey is AINRZSVITKICEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO4/c11-5-3-1-2-4-10-9(6-12,7-13)8-14/h10-14H,1-8H2.
What are the key properties of 2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol?
2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol has a molecular weight of 207.27 g/mol, XLogP of -1.55, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol is sourced from PubChem (CID 107852422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).