2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride

C20H36ClNO4 — CID 71612669

IUPAC2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl
InChIInChI=1S/C20H35NO4.ClH/c1-2-3-4-5-6-7-8-13-25-19-11-9-18(10-12-19)14-21-20(15-22,16-23)17-24;/h9-12,21-24H,2-8,13-17H2,1H3;1H
InChIKeyXFOJFXYOTLCKGT-UHFFFAOYSA-N
MW389.96 g/mol
LogP3.04
Rot. Bonds15

About 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride

2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride (PubChem CID 71612669) has the molecular formula C20H36ClNO4 and a molecular weight of 389.96 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride
PubChem CID71612669
Molecular FormulaC20H36ClNO4
Molecular Weight389.96 g/mol
Exact Mass389.23
IUPAC Name2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl
InChIInChI=1S/C20H35NO4.ClH/c1-2-3-4-5-6-7-8-13-25-19-11-9-18(10-12-19)14-21-20(15-22,16-23)17-24;/h9-12,21-24H,2-8,13-17H2,1H3;1H
InChIKeyXFOJFXYOTLCKGT-UHFFFAOYSA-N
XLogP3.04
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.96
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride (CID 71612669) is 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride is CCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl.
What is the InChIKey of 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride?
The InChIKey is XFOJFXYOTLCKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4.ClH/c1-2-3-4-5-6-7-8-13-25-19-11-9-18(10-12-19)14-21-20(15-22,16-23)17-24;/h9-12,21-24H,2-8,13-17H2,1H3;1H.
What are the key properties of 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride?
2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride has a molecular weight of 389.96 g/mol, XLogP of 3.04, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 71612669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).