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

C17H29NO3 — CID 11483309

IUPAC2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCOc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C17H29NO3/c1-2-3-4-5-12-21-16-8-6-15(7-9-16)10-11-17(18,13-19)14-20/h6-9,19-20H,2-5,10-14,18H2,1H3
InChIKeyMYYFPIQDQBXQCD-UHFFFAOYSA-N
MW295.42 g/mol
LogP2.26
Rot. Bonds11

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

2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol (PubChem CID 11483309) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
PubChem CID11483309
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCOc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C17H29NO3/c1-2-3-4-5-12-21-16-8-6-15(7-9-16)10-11-17(18,13-19)14-20/h6-9,19-20H,2-5,10-14,18H2,1H3
InChIKeyMYYFPIQDQBXQCD-UHFFFAOYSA-N
XLogP2.26
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.26
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-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
(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-hexoxyphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol (CID 11483309) is 2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol is CCCCCCOc1ccc(CCC(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol?
The InChIKey is MYYFPIQDQBXQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-2-3-4-5-12-21-16-8-6-15(7-9-16)10-11-17(18,13-19)14-20/h6-9,19-20H,2-5,10-14,18H2,1H3.
What are the key properties of 2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol?
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol has a molecular weight of 295.42 g/mol, XLogP of 2.26, 11 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-hexoxyphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 11483309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).