2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol

C22H23NO2 — CID 88631033

IUPAC2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol
SMILESCC(CO)(CO)NCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C22H23NO2/c1-22(13-24,14-25)23-12-11-15-5-6-18-8-7-16-3-2-4-17-9-10-19(15)21(18)20(16)17/h2-10,23-25H,11-14H2,1H3
InChIKeyORTQMXILJMEHNN-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.46
Rot. Bonds6

About 2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol

2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol (PubChem CID 88631033) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol
PubChem CID88631033
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol
SMILESCC(CO)(CO)NCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C22H23NO2/c1-22(13-24,14-25)23-12-11-15-5-6-18-8-7-16-3-2-4-17-9-10-19(15)21(18)20(16)17/h2-10,23-25H,11-14H2,1H3
InChIKeyORTQMXILJMEHNN-UHFFFAOYSA-N
XLogP3.46
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

773U82 Hydrochloride
CID 3024572
Crisnatol
CID 57062
1,3-Propanediol, 2-((6-chrysenylmethyl)amino)-2-methyl-, methanesulfonate (1:1)
CID 57061
1,3-Propanediol, 2-methyl-2-((1-phenanthrenylmethyl)amino)-, hydrochloride
CID 149660
1,3-Propanediol, 2-((1-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 149669
1,3-Propanediol, 2-((2-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 149675
1,3-Propanediol, 2-methyl-2-((4-pyrenylmethyl)amino)-, hydrochloride
CID 150407
1,3-Propanediol, 2-((8-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 150409
1,3-Propanediol, 2-methyl-2-((4-phenanthrenylmethyl)amino)-, hydrochloride
CID 150413
1,3-Propanediol, 2-methyl-2-((3-phenanthrenylmethyl)amino)-, hydrochloride
CID 150415
1,3-Propanediol, 2-methyl-2-((9-phenanthrenylmethyl)amino)-, hydrochloride
CID 150417
1,3-Propanediol, 2-methyl-2-((2-phenanthrenylmethyl)amino)-, hydrochloride
CID 150419

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol?
The IUPAC name of 2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol (CID 88631033) is 2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol?
The canonical SMILES for 2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol is CC(CO)(CO)NCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol?
The InChIKey is ORTQMXILJMEHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-22(13-24,14-25)23-12-11-15-5-6-18-8-7-16-3-2-4-17-9-10-19(15)21(18)20(16)17/h2-10,23-25H,11-14H2,1H3.
What are the key properties of 2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol?
2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol has a molecular weight of 333.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-pyren-1-ylethylamino)propane-1,3-diol is sourced from PubChem (CID 88631033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).