1-(dimethylamino)propane-1,3-diol

C5H13NO2 — CID 3016909

IUPAC1-(dimethylamino)propane-1,3-diol
SMILESCN(C)C(O)CCO
InChIInChI=1S/C5H13NO2/c1-6(2)5(8)3-4-7/h5,7-8H,3-4H2,1-2H3
InChIKeyDTWQXQRQHDSUED-UHFFFAOYSA-N
MW119.16 g/mol
LogP-0.75
Rot. Bonds3

About 1-(dimethylamino)propane-1,3-diol

1-(dimethylamino)propane-1,3-diol (PubChem CID 3016909) has the molecular formula C5H13NO2 and a molecular weight of 119.16 g/mol. Its IUPAC name is 1-(dimethylamino)propane-1,3-diol.

Molecular Properties

Compound Name1-(dimethylamino)propane-1,3-diol
PubChem CID3016909
Molecular FormulaC5H13NO2
Molecular Weight119.16 g/mol
Exact Mass119.09
IUPAC Name1-(dimethylamino)propane-1,3-diol
SMILESCN(C)C(O)CCO
InChIInChI=1S/C5H13NO2/c1-6(2)5(8)3-4-7/h5,7-8H,3-4H2,1-2H3
InChIKeyDTWQXQRQHDSUED-UHFFFAOYSA-N
XLogP-0.75
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.16
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
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 1-(dimethylamino)propane-1,3-diol?
The IUPAC name of 1-(dimethylamino)propane-1,3-diol (CID 3016909) is 1-(dimethylamino)propane-1,3-diol.
What is the SMILES notation for 1-(dimethylamino)propane-1,3-diol?
The canonical SMILES for 1-(dimethylamino)propane-1,3-diol is CN(C)C(O)CCO.
What is the InChIKey of 1-(dimethylamino)propane-1,3-diol?
The InChIKey is DTWQXQRQHDSUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2/c1-6(2)5(8)3-4-7/h5,7-8H,3-4H2,1-2H3.
What are the key properties of 1-(dimethylamino)propane-1,3-diol?
1-(dimethylamino)propane-1,3-diol has a molecular weight of 119.16 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)propane-1,3-diol is sourced from PubChem (CID 3016909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).