2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol

C7H17NO3 — CID 87771236

IUPAC2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol
SMILESCCC(O)NC(C)(CO)CO
InChIInChI=1S/C7H17NO3/c1-3-6(11)8-7(2,4-9)5-10/h6,8-11H,3-5H2,1-2H3
InChIKeyTXVOUPSBGVTZCQ-UHFFFAOYSA-N
MW163.22 g/mol
LogP-0.95
Rot. Bonds5

About 2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol

2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol (PubChem CID 87771236) has the molecular formula C7H17NO3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol
PubChem CID87771236
Molecular FormulaC7H17NO3
Molecular Weight163.22 g/mol
Exact Mass163.12
IUPAC Name2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol
SMILESCCC(O)NC(C)(CO)CO
InChIInChI=1S/C7H17NO3/c1-3-6(11)8-7(2,4-9)5-10/h6,8-11H,3-5H2,1-2H3
InChIKeyTXVOUPSBGVTZCQ-UHFFFAOYSA-N
XLogP-0.95
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(1-hydroxypropylamino)-2-methylpropane-1,3-diol?
The IUPAC name of 2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol (CID 87771236) is 2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol?
The canonical SMILES for 2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol is CCC(O)NC(C)(CO)CO.
What is the InChIKey of 2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol?
The InChIKey is TXVOUPSBGVTZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3/c1-3-6(11)8-7(2,4-9)5-10/h6,8-11H,3-5H2,1-2H3.
What are the key properties of 2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol?
2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol has a molecular weight of 163.22 g/mol, XLogP of -0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropylamino)-2-methylpropane-1,3-diol is sourced from PubChem (CID 87771236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).