2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride

C22H39ClNO4- — CID 131731260

IUPAC2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride
SMILESCCC(=O)[O-].CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl
InChIInChI=1S/C19H33NO2.C3H6O2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;1-2-3(4)5;/h9-12,21-22H,2-8,13-16,20H2,1H3;2H2,1H3,(H,4,5);1H/p-1
InChIKeyMFOUVLLXHCTWFH-UHFFFAOYSA-M
MW417.01 g/mol
LogP2.77
Rot. Bonds13

About 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride

2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride (PubChem CID 131731260) has the molecular formula C22H39ClNO4- and a molecular weight of 417.01 g/mol. Its IUPAC name is 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride
PubChem CID131731260
Molecular FormulaC22H39ClNO4-
Molecular Weight417.01 g/mol
Exact Mass416.26
IUPAC Name2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride
SMILESCCC(=O)[O-].CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl
InChIInChI=1S/C19H33NO2.C3H6O2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;1-2-3(4)5;/h9-12,21-22H,2-8,13-16,20H2,1H3;2H2,1H3,(H,4,5);1H/p-1
InChIKeyMFOUVLLXHCTWFH-UHFFFAOYSA-M
XLogP2.77
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.01
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
CID 71498757
6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride
CID 71316995
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid
CID 139025028
sodium 2-(4-tridecylphenyl)acetate
CID 23717024
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride?
The IUPAC name of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride (CID 131731260) is 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride?
The canonical SMILES for 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride is CCC(=O)[O-].CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl.
What is the InChIKey of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride?
The InChIKey is MFOUVLLXHCTWFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H33NO2.C3H6O2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;1-2-3(4)5;/h9-12,21-22H,2-8,13-16,20H2,1H3;2H2,1H3,(H,4,5);1H/p-1.
What are the key properties of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride?
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride has a molecular weight of 417.01 g/mol, XLogP of 2.77, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride is sourced from PubChem (CID 131731260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).