2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol

C25H35NO2 — CID 89278572

IUPAC2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol
SMILESC=C(CCCCCCc1ccccc1)c1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C25H35NO2/c1-21(9-5-2-3-6-10-22-11-7-4-8-12-22)24-15-13-23(14-16-24)17-18-25(26,19-27)20-28/h4,7-8,11-16,27-28H,1-3,5-6,9-10,17-20,26H2
InChIKeyCNINGHLVSLDKLS-UHFFFAOYSA-N
MW381.56 g/mol
LogP4.51
Rot. Bonds13

About 2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol (PubChem CID 89278572) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol
PubChem CID89278572
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol
SMILESC=C(CCCCCCc1ccccc1)c1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C25H35NO2/c1-21(9-5-2-3-6-10-22-11-7-4-8-12-22)24-15-13-23(14-16-24)17-18-25(26,19-27)20-28/h4,7-8,11-16,27-28H,1-3,5-6,9-10,17-20,26H2
InChIKeyCNINGHLVSLDKLS-UHFFFAOYSA-N
XLogP4.51
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.51
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

6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride
CID 71316995
1-(bromomethyl)-4-(6-phenylhept-6-enyl)benzene
CID 68649273
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
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one
CID 57436145
2-amino-2-[2-[4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol
CID 101073661
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;propanoate;hydrochloride
CID 131731260
1-[4-(3-phenylbut-3-enyl)phenyl]ethenamine
CID 142065127

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol (CID 89278572) is 2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol is C=C(CCCCCCc1ccccc1)c1ccc(CCC(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is CNINGHLVSLDKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO2/c1-21(9-5-2-3-6-10-22-11-7-4-8-12-22)24-15-13-23(14-16-24)17-18-25(26,19-27)20-28/h4,7-8,11-16,27-28H,1-3,5-6,9-10,17-20,26H2.
What are the key properties of 2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 381.56 g/mol, XLogP of 4.51, 13 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-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 89278572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).