3-methyl-1-(methylamino)butane-1,2-diol

C6H15NO2 — CID 20675823

IUPAC3-methyl-1-(methylamino)butane-1,2-diol
SMILESCNC(O)C(O)C(C)C
InChIInChI=1S/C6H15NO2/c1-4(2)5(8)6(9)7-3/h4-9H,1-3H3
InChIKeyIAPVOEZVUDGBRM-UHFFFAOYSA-N
MW133.19 g/mol
LogP-0.46
Rot. Bonds3

About 3-methyl-1-(methylamino)butane-1,2-diol

3-methyl-1-(methylamino)butane-1,2-diol (PubChem CID 20675823) has the molecular formula C6H15NO2 and a molecular weight of 133.19 g/mol. Its IUPAC name is 3-methyl-1-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name3-methyl-1-(methylamino)butane-1,2-diol
PubChem CID20675823
Molecular FormulaC6H15NO2
Molecular Weight133.19 g/mol
Exact Mass133.11
IUPAC Name3-methyl-1-(methylamino)butane-1,2-diol
SMILESCNC(O)C(O)C(C)C
InChIInChI=1S/C6H15NO2/c1-4(2)5(8)6(9)7-3/h4-9H,1-3H3
InChIKeyIAPVOEZVUDGBRM-UHFFFAOYSA-N
XLogP-0.46
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-methyl-1-(methylamino)butane-1,2-diol?
The IUPAC name of 3-methyl-1-(methylamino)butane-1,2-diol (CID 20675823) is 3-methyl-1-(methylamino)butane-1,2-diol.
What is the SMILES notation for 3-methyl-1-(methylamino)butane-1,2-diol?
The canonical SMILES for 3-methyl-1-(methylamino)butane-1,2-diol is CNC(O)C(O)C(C)C.
What is the InChIKey of 3-methyl-1-(methylamino)butane-1,2-diol?
The InChIKey is IAPVOEZVUDGBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2/c1-4(2)5(8)6(9)7-3/h4-9H,1-3H3.
What are the key properties of 3-methyl-1-(methylamino)butane-1,2-diol?
3-methyl-1-(methylamino)butane-1,2-diol has a molecular weight of 133.19 g/mol, XLogP of -0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(methylamino)butane-1,2-diol is sourced from PubChem (CID 20675823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).