2-amino-2-(4-decylphenyl)propane-1,3-diol

C19H33NO2 — CID 10566696

IUPAC2-amino-2-(4-decylphenyl)propane-1,3-diol
SMILESCCCCCCCCCCc1ccc(C(N)(CO)CO)cc1
InChIInChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)19(20,15-21)16-22/h11-14,21-22H,2-10,15-16,20H2,1H3
InChIKeyWFIAKGCLOHYWAM-UHFFFAOYSA-N
MW307.48 g/mol
LogP3.51
Rot. Bonds12

About 2-amino-2-(4-decylphenyl)propane-1,3-diol

2-amino-2-(4-decylphenyl)propane-1,3-diol (PubChem CID 10566696) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 2-amino-2-(4-decylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-(4-decylphenyl)propane-1,3-diol
PubChem CID10566696
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name2-amino-2-(4-decylphenyl)propane-1,3-diol
SMILESCCCCCCCCCCc1ccc(C(N)(CO)CO)cc1
InChIInChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)19(20,15-21)16-22/h11-14,21-22H,2-10,15-16,20H2,1H3
InChIKeyWFIAKGCLOHYWAM-UHFFFAOYSA-N
XLogP3.51
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.51
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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Related Compounds

Fingolimod
CID 107970
Fingolimod Hydrochloride
CID 107969
Fingolimod phosphate
CID 9908268
1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-, 1-(dihydrogen phosphate), (2S)-
CID 11452022
FTY720 (R)-Phosphate
CID 11222939
Des(octyl)nonyl fingolimod
CID 10808283
[2-Amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-trihydroxyphosphanium
CID 46905530
Fingolimod Lauryl Sulfate
CID 157010667
[(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate
CID 25220888
ROMe
CID 71458556
2-Amino-2-[4-(4-hexylphenyl)butyl]-1,3-propanediol
CID 10494965
2-Amino-2-(10-phenyldecyl)propane-1,3-diol
CID 10686191

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-decylphenyl)propane-1,3-diol?
The IUPAC name of 2-amino-2-(4-decylphenyl)propane-1,3-diol (CID 10566696) is 2-amino-2-(4-decylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-amino-2-(4-decylphenyl)propane-1,3-diol?
The canonical SMILES for 2-amino-2-(4-decylphenyl)propane-1,3-diol is CCCCCCCCCCc1ccc(C(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-(4-decylphenyl)propane-1,3-diol?
The InChIKey is WFIAKGCLOHYWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)19(20,15-21)16-22/h11-14,21-22H,2-10,15-16,20H2,1H3.
What are the key properties of 2-amino-2-(4-decylphenyl)propane-1,3-diol?
2-amino-2-(4-decylphenyl)propane-1,3-diol has a molecular weight of 307.48 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-decylphenyl)propane-1,3-diol is sourced from PubChem (CID 10566696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).