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

C7H18N2O3 — CID 21323848

IUPAC3-[(2-amino-3-hydroxy-2-methylpropyl)amino]propane-1,2-diol
SMILESCC(N)(CO)CNCC(O)CO
InChIInChI=1S/C7H18N2O3/c1-7(8,5-11)4-9-2-6(12)3-10/h6,9-12H,2-5,8H2,1H3
InChIKeyNJJXTNKNSQQQHT-UHFFFAOYSA-N
MW178.23 g/mol
LogP-2.36
Rot. Bonds6

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

3-[(2-amino-3-hydroxy-2-methylpropyl)amino]propane-1,2-diol (PubChem CID 21323848) has the molecular formula C7H18N2O3 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-[(2-amino-3-hydroxy-2-methylpropyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-amino-3-hydroxy-2-methylpropyl)amino]propane-1,2-diol
PubChem CID21323848
Molecular FormulaC7H18N2O3
Molecular Weight178.23 g/mol
Exact Mass178.13
IUPAC Name3-[(2-amino-3-hydroxy-2-methylpropyl)amino]propane-1,2-diol
SMILESCC(N)(CO)CNCC(O)CO
InChIInChI=1S/C7H18N2O3/c1-7(8,5-11)4-9-2-6(12)3-10/h6,9-12H,2-5,8H2,1H3
InChIKeyNJJXTNKNSQQQHT-UHFFFAOYSA-N
XLogP-2.36
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-2.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-hydroxy-2-methylpropyl)amino]propane-1,2-diol?
The IUPAC name of 3-[(2-amino-3-hydroxy-2-methylpropyl)amino]propane-1,2-diol (CID 21323848) is 3-[(2-amino-3-hydroxy-2-methylpropyl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(2-amino-3-hydroxy-2-methylpropyl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(2-amino-3-hydroxy-2-methylpropyl)amino]propane-1,2-diol is CC(N)(CO)CNCC(O)CO.
What is the InChIKey of 3-[(2-amino-3-hydroxy-2-methylpropyl)amino]propane-1,2-diol?
The InChIKey is NJJXTNKNSQQQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O3/c1-7(8,5-11)4-9-2-6(12)3-10/h6,9-12H,2-5,8H2,1H3.
What are the key properties of 3-[(2-amino-3-hydroxy-2-methylpropyl)amino]propane-1,2-diol?
3-[(2-amino-3-hydroxy-2-methylpropyl)amino]propane-1,2-diol has a molecular weight of 178.23 g/mol, XLogP of -2.36, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-hydroxy-2-methylpropyl)amino]propane-1,2-diol is sourced from PubChem (CID 21323848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).