2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol

C23H25NO3 — CID 21247352

IUPAC2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol
SMILESCCOc1ccc2ccc3ccc(CNC(C)(CO)CO)c4ccc1c2c34
InChIInChI=1S/C23H25NO3/c1-3-27-20-11-8-16-5-4-15-6-7-17(12-24-23(2,13-25)14-26)18-9-10-19(20)22(16)21(15)18/h4-11,24-26H,3,12-14H2,1-2H3
InChIKeyPJRIIYLTSVYUHV-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.82
Rot. Bonds7

About 2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol

2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol (PubChem CID 21247352) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol
PubChem CID21247352
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol
SMILESCCOc1ccc2ccc3ccc(CNC(C)(CO)CO)c4ccc1c2c34
InChIInChI=1S/C23H25NO3/c1-3-27-20-11-8-16-5-4-15-6-7-17(12-24-23(2,13-25)14-26)18-9-10-19(20)22(16)21(15)18/h4-11,24-26H,3,12-14H2,1-2H3
InChIKeyPJRIIYLTSVYUHV-UHFFFAOYSA-N
XLogP3.82
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol (CID 21247352) is 2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol is CCOc1ccc2ccc3ccc(CNC(C)(CO)CO)c4ccc1c2c34.
What is the InChIKey of 2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol?
The InChIKey is PJRIIYLTSVYUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-3-27-20-11-8-16-5-4-15-6-7-17(12-24-23(2,13-25)14-26)18-9-10-19(20)22(16)21(15)18/h4-11,24-26H,3,12-14H2,1-2H3.
What are the key properties of 2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol?
2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol has a molecular weight of 363.46 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-ethoxypyren-1-yl)methylamino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 21247352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).