2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

C21H37NO2 — CID 131873475

IUPAC2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc(CCC(CO)(CO)NCC)cc1
InChIInChI=1S/C21H37NO2/c1-3-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-21(17-23,18-24)22-4-2/h11-14,22-24H,3-10,15-18H2,1-2H3
InChIKeySFABKSVSCUQAGS-UHFFFAOYSA-N
MW335.53 g/mol
LogP3.86
Rot. Bonds14

About 2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol (PubChem CID 131873475) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is 2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
PubChem CID131873475
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc(CCC(CO)(CO)NCC)cc1
InChIInChI=1S/C21H37NO2/c1-3-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-21(17-23,18-24)22-4-2/h11-14,22-24H,3-10,15-18H2,1-2H3
InChIKeySFABKSVSCUQAGS-UHFFFAOYSA-N
XLogP3.86
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol (CID 131873475) is 2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol is CCCCCCCCc1ccc(CCC(CO)(CO)NCC)cc1.
What is the InChIKey of 2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol?
The InChIKey is SFABKSVSCUQAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-3-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-21(17-23,18-24)22-4-2/h11-14,22-24H,3-10,15-18H2,1-2H3.
What are the key properties of 2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol?
2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol has a molecular weight of 335.53 g/mol, XLogP of 3.86, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 131873475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).