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

C21H29NO2 — CID 11508157

IUPAC2-amino-2-[2-[4-(4-butylphenyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCCc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)cc1
InChIInChI=1S/C21H29NO2/c1-2-3-4-17-5-9-19(10-6-17)20-11-7-18(8-12-20)13-14-21(22,15-23)16-24/h5-12,23-24H,2-4,13-16,22H2,1H3
InChIKeyOBGSQOPLYSOMQI-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.31
Rot. Bonds9

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

2-amino-2-[2-[4-(4-butylphenyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 11508157) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(4-butylphenyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(4-butylphenyl)phenyl]ethyl]propane-1,3-diol
PubChem CID11508157
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name2-amino-2-[2-[4-(4-butylphenyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCCc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)cc1
InChIInChI=1S/C21H29NO2/c1-2-3-4-17-5-9-19(10-6-17)20-11-7-18(8-12-20)13-14-21(22,15-23)16-24/h5-12,23-24H,2-4,13-16,22H2,1H3
InChIKeyOBGSQOPLYSOMQI-UHFFFAOYSA-N
XLogP3.31
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Fingolimod
CID 107970
Fingolimod Hydrochloride
CID 107969
Bms-986104
CID 77050638
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
BMS-986104 derivative 24
CID 118877392
N-(1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl)acetamide
CID 10521783
Fingolimod Lauryl Sulfate
CID 157010667
[(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate
CID 25220888

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(4-butylphenyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-(4-butylphenyl)phenyl]ethyl]propane-1,3-diol (CID 11508157) is 2-amino-2-[2-[4-(4-butylphenyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-(4-butylphenyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-(4-butylphenyl)phenyl]ethyl]propane-1,3-diol is CCCCc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)cc1.
What is the InChIKey of 2-amino-2-[2-[4-(4-butylphenyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is OBGSQOPLYSOMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-2-3-4-17-5-9-19(10-6-17)20-11-7-18(8-12-20)13-14-21(22,15-23)16-24/h5-12,23-24H,2-4,13-16,22H2,1H3.
What are the key properties of 2-amino-2-[2-[4-(4-butylphenyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-(4-butylphenyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 327.47 g/mol, XLogP of 3.31, 9 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-butylphenyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 11508157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).