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

C21H37NO4 — CID 46207226

IUPACacetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
SMILESCC(=O)O.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C19H33NO2.C2H4O2/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/h9-12,21-22H,2-8,13-16,20H2,1H3;1H3,(H,3,4)
InChIKeyMGBLIHVJAWZEAM-UHFFFAOYSA-N
MW367.53 g/mol
LogP3.30
Rot. Bonds12

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

acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol (PubChem CID 46207226) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Nameacetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
PubChem CID46207226
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Nameacetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
SMILESCC(=O)O.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C19H33NO2.C2H4O2/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/h9-12,21-22H,2-8,13-16,20H2,1H3;1H3,(H,3,4)
InChIKeyMGBLIHVJAWZEAM-UHFFFAOYSA-N
XLogP3.30
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 53.30
H-Bond Donors ≤ 54
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-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
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-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride
CID 131731260
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
CID 71498757
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid
CID 139025028
6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride
CID 71316995
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
[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane
CID 163611538

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol?
The IUPAC name of acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol (CID 46207226) is acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol is CC(=O)O.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.
What is the InChIKey of acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol?
The InChIKey is MGBLIHVJAWZEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2.C2H4O2/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/h9-12,21-22H,2-8,13-16,20H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol?
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol has a molecular weight of 367.53 g/mol, XLogP of 3.30, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 46207226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).