2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline

C16H33NO6 — CID 175107774

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline
SMILESCCO.CCO.Cc1ccc(N)cc1.OCC(CO)(CO)CO
InChIInChI=1S/C7H9N.C5H12O4.2C2H6O/c1-6-2-4-7(8)5-3-6;6-1-5(2-7,3-8)4-9;2*1-2-3/h2-5H,8H2,1H3;6-9H,1-4H2;2*3H,2H2,1H3
InChIKeyFHDRVSSXTXKVAD-UHFFFAOYSA-N
MW335.44 g/mol
LogP-0.48
Rot. Bonds4

About 2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline

2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline (PubChem CID 175107774) has the molecular formula C16H33NO6 and a molecular weight of 335.44 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline
PubChem CID175107774
Molecular FormulaC16H33NO6
Molecular Weight335.44 g/mol
Exact Mass335.23
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline
SMILESCCO.CCO.Cc1ccc(N)cc1.OCC(CO)(CO)CO
InChIInChI=1S/C7H9N.C5H12O4.2C2H6O/c1-6-2-4-7(8)5-3-6;6-1-5(2-7,3-8)4-9;2*1-2-3/h2-5H,8H2,1H3;6-9H,1-4H2;2*3H,2H2,1H3
InChIKeyFHDRVSSXTXKVAD-UHFFFAOYSA-N
XLogP-0.48
TPSA147.40 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.44
LogP ≤ 5-0.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline (CID 175107774) is 2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline is CCO.CCO.Cc1ccc(N)cc1.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline?
The InChIKey is FHDRVSSXTXKVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C5H12O4.2C2H6O/c1-6-2-4-7(8)5-3-6;6-1-5(2-7,3-8)4-9;2*1-2-3/h2-5H,8H2,1H3;6-9H,1-4H2;2*3H,2H2,1H3.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline?
2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline has a molecular weight of 335.44 g/mol, XLogP of -0.48, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline is sourced from PubChem (CID 175107774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).