4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol

C18H20N2O2 — CID 162662518

IUPAC4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/C2CCN(Cc3ccccc3)C2)c(O)c1
InChIInChI=1S/C18H20N2O2/c21-17-7-6-15(18(22)10-17)11-19-16-8-9-20(13-16)12-14-4-2-1-3-5-14/h1-7,10-11,16,21-22H,8-9,12-13H2/b19-11+
InChIKeyIZAYEKLSRQREBG-YBFXNURJSA-N
MW296.37 g/mol
LogP2.79
Rot. Bonds4

About 4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol

4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol (PubChem CID 162662518) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol
PubChem CID162662518
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/C2CCN(Cc3ccccc3)C2)c(O)c1
InChIInChI=1S/C18H20N2O2/c21-17-7-6-15(18(22)10-17)11-19-16-8-9-20(13-16)12-14-4-2-1-3-5-14/h1-7,10-11,16,21-22H,8-9,12-13H2/b19-11+
InChIKeyIZAYEKLSRQREBG-YBFXNURJSA-N
XLogP2.79
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol (CID 162662518) is 4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol is Oc1ccc(/C=N/C2CCN(Cc3ccccc3)C2)c(O)c1.
What is the InChIKey of 4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol?
The InChIKey is IZAYEKLSRQREBG-YBFXNURJSA-N. The full InChI is InChI=1S/C18H20N2O2/c21-17-7-6-15(18(22)10-17)11-19-16-8-9-20(13-16)12-14-4-2-1-3-5-14/h1-7,10-11,16,21-22H,8-9,12-13H2/b19-11+.
What are the key properties of 4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol?
4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol has a molecular weight of 296.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 162662518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).