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

C20H35NO2 — CID 10808283

IUPAC2-amino-2-[2-(4-nonylphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23/h10-13,22-23H,2-9,14-17,21H2,1H3
InChIKeyZHIYCKDBZCXAQL-UHFFFAOYSA-N
MW321.50 g/mol
LogP3.59
Rot. Bonds13

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

2-amino-2-[2-(4-nonylphenyl)ethyl]propane-1,3-diol (PubChem CID 10808283) has the molecular formula C20H35NO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is 2-amino-2-[2-(4-nonylphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-(4-nonylphenyl)ethyl]propane-1,3-diol
PubChem CID10808283
Molecular FormulaC20H35NO2
Molecular Weight321.50 g/mol
Exact Mass321.27
IUPAC Name2-amino-2-[2-(4-nonylphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23/h10-13,22-23H,2-9,14-17,21H2,1H3
InChIKeyZHIYCKDBZCXAQL-UHFFFAOYSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.50
LogP ≤ 53.59
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-nonylphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-(4-nonylphenyl)ethyl]propane-1,3-diol (CID 10808283) is 2-amino-2-[2-(4-nonylphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-(4-nonylphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-(4-nonylphenyl)ethyl]propane-1,3-diol is CCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-[2-(4-nonylphenyl)ethyl]propane-1,3-diol?
The InChIKey is ZHIYCKDBZCXAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23/h10-13,22-23H,2-9,14-17,21H2,1H3.
What are the key properties of 2-amino-2-[2-(4-nonylphenyl)ethyl]propane-1,3-diol?
2-amino-2-[2-(4-nonylphenyl)ethyl]propane-1,3-diol has a molecular weight of 321.50 g/mol, XLogP of 3.59, 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-nonylphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 10808283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).