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

C26H39NO4 — CID 174468389

IUPAC2-[[4-(aminomethyl)-2-(2,6-ditert-butylphenyl)phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1-c1cc(CN)ccc1OCC(CO)(CO)CO
InChIInChI=1S/C26H39NO4/c1-24(2,3)20-8-7-9-21(25(4,5)6)23(20)19-12-18(13-27)10-11-22(19)31-17-26(14-28,15-29)16-30/h7-12,28-30H,13-17,27H2,1-6H3
InChIKeyBLQHBEDOYGSGJW-UHFFFAOYSA-N
MW429.60 g/mol
LogP3.75
Rot. Bonds8

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

2-[[4-(aminomethyl)-2-(2,6-ditert-butylphenyl)phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 174468389) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)-2-(2,6-ditert-butylphenyl)phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-(aminomethyl)-2-(2,6-ditert-butylphenyl)phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID174468389
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Name2-[[4-(aminomethyl)-2-(2,6-ditert-butylphenyl)phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1-c1cc(CN)ccc1OCC(CO)(CO)CO
InChIInChI=1S/C26H39NO4/c1-24(2,3)20-8-7-9-21(25(4,5)6)23(20)19-12-18(13-27)10-11-22(19)31-17-26(14-28,15-29)16-30/h7-12,28-30H,13-17,27H2,1-6H3
InChIKeyBLQHBEDOYGSGJW-UHFFFAOYSA-N
XLogP3.75
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 53.75
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-(2,6-ditert-butylphenyl)phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[4-(aminomethyl)-2-(2,6-ditert-butylphenyl)phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 174468389) is 2-[[4-(aminomethyl)-2-(2,6-ditert-butylphenyl)phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[4-(aminomethyl)-2-(2,6-ditert-butylphenyl)phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[4-(aminomethyl)-2-(2,6-ditert-butylphenyl)phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is CC(C)(C)c1cccc(C(C)(C)C)c1-c1cc(CN)ccc1OCC(CO)(CO)CO.
What is the InChIKey of 2-[[4-(aminomethyl)-2-(2,6-ditert-butylphenyl)phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is BLQHBEDOYGSGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4/c1-24(2,3)20-8-7-9-21(25(4,5)6)23(20)19-12-18(13-27)10-11-22(19)31-17-26(14-28,15-29)16-30/h7-12,28-30H,13-17,27H2,1-6H3.
What are the key properties of 2-[[4-(aminomethyl)-2-(2,6-ditert-butylphenyl)phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[4-(aminomethyl)-2-(2,6-ditert-butylphenyl)phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 429.60 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)-2-(2,6-ditert-butylphenyl)phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 174468389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).