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

C19H33NO2 — CID 142762392

IUPAC2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc(C(CN)C(CO)CO)cc1
InChIInChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19(13-20)18(14-21)15-22/h9-12,18-19,21-22H,2-8,13-15,20H2,1H3
InChIKeyPXODNQLIALGKCR-UHFFFAOYSA-N
MW307.48 g/mol
LogP3.23
Rot. Bonds12

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

2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol (PubChem CID 142762392) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol
PubChem CID142762392
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc(C(CN)C(CO)CO)cc1
InChIInChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19(13-20)18(14-21)15-22/h9-12,18-19,21-22H,2-8,13-15,20H2,1H3
InChIKeyPXODNQLIALGKCR-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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

2-amino-2-(4-octylphenyl)ethanol
CID 19881300
2-(4-heptylphenyl)propane-1,3-diol
CID 14527851
2-(4-butylphenyl)-3-methylbutan-1-amine
CID 112507875
2-amino-1-(4-octylphenyl)propane-1,3-diol
CID 135162597
(1R)-1-(4-pentylphenyl)ethane-1,2-diamine
CID 66517020
1,2-bis(4-octylphenyl)ethane-1,2-dithiol
CID 101102627
bis(4-tridecylphenyl)methanol
CID 139673626
(2S)-2-amino-3-(4-hexylphenyl)propan-1-ol
CID 66563404
(1S)-1-(4-hexylphenyl)ethanamine
CID 25324494
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
(2S)-2-amino-3-(4-undecylphenyl)propan-1-ol;hydrochloride
CID 66563411
2-amino-4-(4-octylphenyl)butan-1-ol;hydrochloride
CID 10064205

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol (CID 142762392) is 2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol is CCCCCCCCc1ccc(C(CN)C(CO)CO)cc1.
What is the InChIKey of 2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol?
The InChIKey is PXODNQLIALGKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19(13-20)18(14-21)15-22/h9-12,18-19,21-22H,2-8,13-15,20H2,1H3.
What are the key properties of 2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol?
2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol has a molecular weight of 307.48 g/mol, XLogP of 3.23, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 142762392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).