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

C20H35NO4 — CID 71612670

IUPAC2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol
SMILESCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1
InChIInChI=1S/C20H35NO4/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
InChIKeyUPNFBDDBLDNPIG-UHFFFAOYSA-N
MW353.50 g/mol
LogP2.62
Rot. Bonds15

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

2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol (PubChem CID 71612670) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol
PubChem CID71612670
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol
SMILESCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1
InChIInChI=1S/C20H35NO4/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
InChIKeyUPNFBDDBLDNPIG-UHFFFAOYSA-N
XLogP2.62
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 52.62
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?
The IUPAC name of 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol (CID 71612670) is 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol is CCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.
What is the InChIKey of 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol?
The InChIKey is UPNFBDDBLDNPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4/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.
What are the key properties of 2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol?
2-(hydroxymethyl)-2-[(4-nonoxyphenyl)methylamino]propane-1,3-diol has a molecular weight of 353.50 g/mol, XLogP of 2.62, 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 is sourced from PubChem (CID 71612670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).