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

C24H43NO3 — CID 11223128

IUPAC2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCCCCCCCCOc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-19-28-23-15-13-22(14-16-23)17-18-24(25,20-26)21-27/h13-16,26-27H,2-12,17-21,25H2,1H3
InChIKeyYMFOSSNINLWFTG-UHFFFAOYSA-N
MW393.61 g/mol
LogP4.99
Rot. Bonds18

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

2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol (PubChem CID 11223128) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is 2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
PubChem CID11223128
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Name2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCCCCCCCCOc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-19-28-23-15-13-22(14-16-23)17-18-24(25,20-26)21-27/h13-16,26-27H,2-12,17-21,25H2,1H3
InChIKeyYMFOSSNINLWFTG-UHFFFAOYSA-N
XLogP4.99
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.61
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
CID 58709703
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
(2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
CID 53234284
2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
CID 67606292
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride
CID 22439347
2-amino-5-(4-butylphenoxy)-2-ethylpentan-1-ol
CID 106810666

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol (CID 11223128) is 2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol is CCCCCCCCCCCCCOc1ccc(CCC(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol?
The InChIKey is YMFOSSNINLWFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-19-28-23-15-13-22(14-16-23)17-18-24(25,20-26)21-27/h13-16,26-27H,2-12,17-21,25H2,1H3.
What are the key properties of 2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol?
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol has a molecular weight of 393.61 g/mol, XLogP of 4.99, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 11223128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).