2,4,4-tris(methylamino)pentane-1,2-diol

C8H21N3O2 — CID 174364011

IUPAC2,4,4-tris(methylamino)pentane-1,2-diol
SMILESCNC(O)(CO)CC(C)(NC)NC
InChIInChI=1S/C8H21N3O2/c1-7(9-2,10-3)5-8(13,6-12)11-4/h9-13H,5-6H2,1-4H3
InChIKeyWKUJLIPGFBQHIB-UHFFFAOYSA-N
MW191.27 g/mol
LogP-1.57
Rot. Bonds6

About 2,4,4-tris(methylamino)pentane-1,2-diol

2,4,4-tris(methylamino)pentane-1,2-diol (PubChem CID 174364011) has the molecular formula C8H21N3O2 and a molecular weight of 191.27 g/mol. Its IUPAC name is 2,4,4-tris(methylamino)pentane-1,2-diol.

Molecular Properties

Compound Name2,4,4-tris(methylamino)pentane-1,2-diol
PubChem CID174364011
Molecular FormulaC8H21N3O2
Molecular Weight191.27 g/mol
Exact Mass191.16
IUPAC Name2,4,4-tris(methylamino)pentane-1,2-diol
SMILESCNC(O)(CO)CC(C)(NC)NC
InChIInChI=1S/C8H21N3O2/c1-7(9-2,10-3)5-8(13,6-12)11-4/h9-13H,5-6H2,1-4H3
InChIKeyWKUJLIPGFBQHIB-UHFFFAOYSA-N
XLogP-1.57
TPSA76.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-1.57
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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Frequently Asked Questions

What is the IUPAC name of 2,4,4-tris(methylamino)pentane-1,2-diol?
The IUPAC name of 2,4,4-tris(methylamino)pentane-1,2-diol (CID 174364011) is 2,4,4-tris(methylamino)pentane-1,2-diol.
What is the SMILES notation for 2,4,4-tris(methylamino)pentane-1,2-diol?
The canonical SMILES for 2,4,4-tris(methylamino)pentane-1,2-diol is CNC(O)(CO)CC(C)(NC)NC.
What is the InChIKey of 2,4,4-tris(methylamino)pentane-1,2-diol?
The InChIKey is WKUJLIPGFBQHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N3O2/c1-7(9-2,10-3)5-8(13,6-12)11-4/h9-13H,5-6H2,1-4H3.
What are the key properties of 2,4,4-tris(methylamino)pentane-1,2-diol?
2,4,4-tris(methylamino)pentane-1,2-diol has a molecular weight of 191.27 g/mol, XLogP of -1.57, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-tris(methylamino)pentane-1,2-diol is sourced from PubChem (CID 174364011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).