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

C25H37NO2 — CID 11567162

IUPAC2-amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)cc1
InChIInChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-21-9-13-23(14-10-21)24-15-11-22(12-16-24)17-18-25(26,19-27)20-28/h9-16,27-28H,2-8,17-20,26H2,1H3
InChIKeyRMODHYPGMBOFBS-UHFFFAOYSA-N
MW383.58 g/mol
LogP4.87
Rot. Bonds13

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

2-amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 11567162) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol
PubChem CID11567162
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name2-amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)cc1
InChIInChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-21-9-13-23(14-10-21)24-15-11-22(12-16-24)17-18-25(26,19-27)20-28/h9-16,27-28H,2-8,17-20,26H2,1H3
InChIKeyRMODHYPGMBOFBS-UHFFFAOYSA-N
XLogP4.87
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.87
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-amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol (CID 11567162) is 2-amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol is CCCCCCCCc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)cc1.
What is the InChIKey of 2-amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is RMODHYPGMBOFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-21-9-13-23(14-10-21)24-15-11-22(12-16-24)17-18-25(26,19-27)20-28/h9-16,27-28H,2-8,17-20,26H2,1H3.
What are the key properties of 2-amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 383.58 g/mol, XLogP of 4.87, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 11567162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).