2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

C20H35NO4 — CID 174262746

IUPAC2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C)(C)c1cc(CN)cc(C(C)(C)C)c1OCC(CO)(CO)CO
InChIInChI=1S/C20H35NO4/c1-18(2,3)15-7-14(9-21)8-16(19(4,5)6)17(15)25-13-20(10-22,11-23)12-24/h7-8,22-24H,9-13,21H2,1-6H3
InChIKeyHIFUBHSTAGTXCW-UHFFFAOYSA-N
MW353.50 g/mol
LogP2.08
Rot. Bonds7

About 2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 174262746) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID174262746
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C)(C)c1cc(CN)cc(C(C)(C)C)c1OCC(CO)(CO)CO
InChIInChI=1S/C20H35NO4/c1-18(2,3)15-7-14(9-21)8-16(19(4,5)6)17(15)25-13-20(10-22,11-23)12-24/h7-8,22-24H,9-13,21H2,1-6H3
InChIKeyHIFUBHSTAGTXCW-UHFFFAOYSA-N
XLogP2.08
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 174262746) is 2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is CC(C)(C)c1cc(CN)cc(C(C)(C)C)c1OCC(CO)(CO)CO.
What is the InChIKey of 2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is HIFUBHSTAGTXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4/c1-18(2,3)15-7-14(9-21)8-16(19(4,5)6)17(15)25-13-20(10-22,11-23)12-24/h7-8,22-24H,9-13,21H2,1-6H3.
What are the key properties of 2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 353.50 g/mol, XLogP of 2.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 174262746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).