2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride

C21H22ClNO2 — CID 3024572

IUPAC2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride
SMILESCC(CO)(CO)NCc1ccc2c3c(cccc13)-c1ccccc1-2.Cl
InChIInChI=1S/C21H21NO2.ClH/c1-21(12-23,13-24)22-11-14-9-10-19-17-6-3-2-5-16(17)18-8-4-7-15(14)20(18)19;/h2-10,22-24H,11-13H2,1H3;1H
InChIKeyXPSPHVAGYMFPFA-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.74
Rot. Bonds5

About 2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride

2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride (PubChem CID 3024572) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride
PubChem CID3024572
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride
SMILESCC(CO)(CO)NCc1ccc2c3c(cccc13)-c1ccccc1-2.Cl
InChIInChI=1S/C21H21NO2.ClH/c1-21(12-23,13-24)22-11-14-9-10-19-17-6-3-2-5-16(17)18-8-4-7-15(14)20(18)19;/h2-10,22-24H,11-13H2,1H3;1H
InChIKeyXPSPHVAGYMFPFA-UHFFFAOYSA-N
XLogP3.74
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride?
The IUPAC name of 2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride (CID 3024572) is 2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride?
The canonical SMILES for 2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride is CC(CO)(CO)NCc1ccc2c3c(cccc13)-c1ccccc1-2.Cl.
What is the InChIKey of 2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride?
The InChIKey is XPSPHVAGYMFPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2.ClH/c1-21(12-23,13-24)22-11-14-9-10-19-17-6-3-2-5-16(17)18-8-4-7-15(14)20(18)19;/h2-10,22-24H,11-13H2,1H3;1H.
What are the key properties of 2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride?
2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride has a molecular weight of 355.87 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoranthen-3-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride is sourced from PubChem (CID 3024572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).