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

C21H38ClNO4 — CID 71612671

IUPAC2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl
InChIInChI=1S/C21H37NO4.ClH/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;1H
InChIKeyIWATUNHWXAMTQV-UHFFFAOYSA-N
MW403.99 g/mol
LogP3.43
Rot. Bonds16

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

2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol;hydrochloride (PubChem CID 71612671) has the molecular formula C21H38ClNO4 and a molecular weight of 403.99 g/mol. Its IUPAC name is 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol;hydrochloride
PubChem CID71612671
Molecular FormulaC21H38ClNO4
Molecular Weight403.99 g/mol
Exact Mass403.25
IUPAC Name2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl
InChIInChI=1S/C21H37NO4.ClH/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;1H
InChIKeyIWATUNHWXAMTQV-UHFFFAOYSA-N
XLogP3.43
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.99
LogP ≤ 53.43
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;hydrochloride?
The IUPAC name of 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol;hydrochloride (CID 71612671) is 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol;hydrochloride is CCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl.
What is the InChIKey of 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol;hydrochloride?
The InChIKey is IWATUNHWXAMTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4.ClH/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;1H.
What are the key properties of 2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol;hydrochloride?
2-[(4-decoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol;hydrochloride has a molecular weight of 403.99 g/mol, XLogP of 3.43, 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;hydrochloride is sourced from PubChem (CID 71612671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).