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

C23H33NO2 — CID 11416957

IUPAC2-amino-2-[2-[4-(4-hexylphenyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCCCCc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)cc1
InChIInChI=1S/C23H33NO2/c1-2-3-4-5-6-19-7-11-21(12-8-19)22-13-9-20(10-14-22)15-16-23(24,17-25)18-26/h7-14,25-26H,2-6,15-18,24H2,1H3
InChIKeyADCTWEFUKZQPMU-UHFFFAOYSA-N
MW355.52 g/mol
LogP4.09
Rot. Bonds11

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

2-amino-2-[2-[4-(4-hexylphenyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 11416957) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(4-hexylphenyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(4-hexylphenyl)phenyl]ethyl]propane-1,3-diol
PubChem CID11416957
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name2-amino-2-[2-[4-(4-hexylphenyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCCCCc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)cc1
InChIInChI=1S/C23H33NO2/c1-2-3-4-5-6-19-7-11-21(12-8-19)22-13-9-20(10-14-22)15-16-23(24,17-25)18-26/h7-14,25-26H,2-6,15-18,24H2,1H3
InChIKeyADCTWEFUKZQPMU-UHFFFAOYSA-N
XLogP4.09
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.09
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-hexylphenyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-(4-hexylphenyl)phenyl]ethyl]propane-1,3-diol (CID 11416957) is 2-amino-2-[2-[4-(4-hexylphenyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-(4-hexylphenyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-(4-hexylphenyl)phenyl]ethyl]propane-1,3-diol is CCCCCCc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)cc1.
What is the InChIKey of 2-amino-2-[2-[4-(4-hexylphenyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is ADCTWEFUKZQPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-2-3-4-5-6-19-7-11-21(12-8-19)22-13-9-20(10-14-22)15-16-23(24,17-25)18-26/h7-14,25-26H,2-6,15-18,24H2,1H3.
What are the key properties of 2-amino-2-[2-[4-(4-hexylphenyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-(4-hexylphenyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 355.52 g/mol, XLogP of 4.09, 11 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-hexylphenyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 11416957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).