2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol

C18H22N2O2 — CID 745587

IUPAC2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCN(Cc2ccccc2O)C1
InChIInChI=1S/C18H22N2O2/c21-17-8-3-1-6-15(17)12-19-10-5-11-20(14-19)13-16-7-2-4-9-18(16)22/h1-4,6-9,21-22H,5,10-14H2
InChIKeyDTQFEZKWSNPMLU-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.76
Rot. Bonds4

About 2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol

2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol (PubChem CID 745587) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
PubChem CID745587
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCN(Cc2ccccc2O)C1
InChIInChI=1S/C18H22N2O2/c21-17-8-3-1-6-15(17)12-19-10-5-11-20(14-19)13-16-7-2-4-9-18(16)22/h1-4,6-9,21-22H,5,10-14H2
InChIKeyDTQFEZKWSNPMLU-UHFFFAOYSA-N
XLogP2.76
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol?
The IUPAC name of 2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol (CID 745587) is 2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol?
The canonical SMILES for 2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol is Oc1ccccc1CN1CCCN(Cc2ccccc2O)C1.
What is the InChIKey of 2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol?
The InChIKey is DTQFEZKWSNPMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c21-17-8-3-1-6-15(17)12-19-10-5-11-20(14-19)13-16-7-2-4-9-18(16)22/h1-4,6-9,21-22H,5,10-14H2.
What are the key properties of 2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol?
2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol has a molecular weight of 298.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol is sourced from PubChem (CID 745587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).