2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride

C21H22ClNO2 — CID 3024570

IUPAC2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride
SMILESCC(CO)(CO)NCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C21H21NO2.ClH/c1-21(12-23,13-24)22-11-17-8-7-16-6-5-14-3-2-4-15-9-10-18(17)20(16)19(14)15;/h2-10,22-24H,11-13H2,1H3;1H
InChIKeyZMNFETLBLNLKSC-UHFFFAOYSA-N
MW355.86 g/mol
LogP3.84
Rot. Bonds5

About 2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride

2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride (PubChem CID 3024570) has the molecular formula C21H22ClNO2 and a molecular weight of 355.86 g/mol. Its IUPAC name is 2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride
PubChem CID3024570
Molecular FormulaC21H22ClNO2
Molecular Weight355.86 g/mol
Exact Mass355.13
IUPAC Name2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride
SMILESCC(CO)(CO)NCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C21H21NO2.ClH/c1-21(12-23,13-24)22-11-17-8-7-16-6-5-14-3-2-4-15-9-10-18(17)20(16)19(14)15;/h2-10,22-24H,11-13H2,1H3;1H
InChIKeyZMNFETLBLNLKSC-UHFFFAOYSA-N
XLogP3.84
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride?
The IUPAC name of 2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride (CID 3024570) is 2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride is CC(CO)(CO)NCc1ccc2ccc3cccc4ccc1c2c34.Cl.
What is the InChIKey of 2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride?
The InChIKey is ZMNFETLBLNLKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2.ClH/c1-21(12-23,13-24)22-11-17-8-7-16-6-5-14-3-2-4-15-9-10-18(17)20(16)19(14)15;/h2-10,22-24H,11-13H2,1H3;1H.
What are the key properties of 2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride?
2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride has a molecular weight of 355.86 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(pyren-1-ylmethylamino)propane-1,3-diol;hydrochloride is sourced from PubChem (CID 3024570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).