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

C21H37NO4 — CID 71612672

IUPAC2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1
InChIInChI=1S/C21H37NO4/c1-2-3-4-5-6-7-8-9-14-26-20-12-10-19(11-13-20)15-22-21(16-23,17-24)18-25/h10-13,22-25H,2-9,14-18H2,1H3
InChIKeyXKIWIMALBQLZAX-UHFFFAOYSA-N
MW367.53 g/mol
LogP3.01
Rot. Bonds16

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

2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 71612672) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID71612672
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1
InChIInChI=1S/C21H37NO4/c1-2-3-4-5-6-7-8-9-14-26-20-12-10-19(11-13-20)15-22-21(16-23,17-24)18-25/h10-13,22-25H,2-9,14-18H2,1H3
InChIKeyXKIWIMALBQLZAX-UHFFFAOYSA-N
XLogP3.01
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 53.01
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-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 71612672) is 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is CCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.
What is the InChIKey of 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is XKIWIMALBQLZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4/c1-2-3-4-5-6-7-8-9-14-26-20-12-10-19(11-13-20)15-22-21(16-23,17-24)18-25/h10-13,22-25H,2-9,14-18H2,1H3.
What are the key properties of 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 367.53 g/mol, XLogP of 3.01, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 71612672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).