2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol

C6H15NO3 — CID 21313541

IUPAC2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol
SMILESCC(CO)C(N)(CO)CO
InChIInChI=1S/C6H15NO3/c1-5(2-8)6(7,3-9)4-10/h5,8-10H,2-4,7H2,1H3
InChIKeyBQBMTGGTKGITGI-UHFFFAOYSA-N
MW149.19 g/mol
LogP-1.70
Rot. Bonds4

About 2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol

2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol (PubChem CID 21313541) has the molecular formula C6H15NO3 and a molecular weight of 149.19 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol
PubChem CID21313541
Molecular FormulaC6H15NO3
Molecular Weight149.19 g/mol
Exact Mass149.11
IUPAC Name2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol
SMILESCC(CO)C(N)(CO)CO
InChIInChI=1S/C6H15NO3/c1-5(2-8)6(7,3-9)4-10/h5,8-10H,2-4,7H2,1H3
InChIKeyBQBMTGGTKGITGI-UHFFFAOYSA-N
XLogP-1.70
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol?
The IUPAC name of 2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol (CID 21313541) is 2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol?
The canonical SMILES for 2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol is CC(CO)C(N)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol?
The InChIKey is BQBMTGGTKGITGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3/c1-5(2-8)6(7,3-9)4-10/h5,8-10H,2-4,7H2,1H3.
What are the key properties of 2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol?
2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol has a molecular weight of 149.19 g/mol, XLogP of -1.70, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)-3-methylbutane-1,4-diol is sourced from PubChem (CID 21313541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).