4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol

C16H16N2O — CID 135770280

IUPAC4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol
SMILESOc1ccc(/C=N/N2CCc3ccccc3C2)cc1
InChIInChI=1S/C16H16N2O/c19-16-7-5-13(6-8-16)11-17-18-10-9-14-3-1-2-4-15(14)12-18/h1-8,11,19H,9-10,12H2/b17-11+
InChIKeyOFLXFBMUPBZZEV-GZTJUZNOSA-N
MW252.32 g/mol
LogP2.78
Rot. Bonds2

About 4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol

4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol (PubChem CID 135770280) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol.

Molecular Properties

Compound Name4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol
PubChem CID135770280
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol
SMILESOc1ccc(/C=N/N2CCc3ccccc3C2)cc1
InChIInChI=1S/C16H16N2O/c19-16-7-5-13(6-8-16)11-17-18-10-9-14-3-1-2-4-15(14)12-18/h1-8,11,19H,9-10,12H2/b17-11+
InChIKeyOFLXFBMUPBZZEV-GZTJUZNOSA-N
XLogP2.78
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-((1,2,3,4-Tetrahydroisoquinolin-2-yl)methyl)phenol
CID 23903143
4-{(E)-[(4-benzylpiperazin-1-yl)imino]methyl}phenol
CID 135576688
4-{[(E)-4-(9H-Fluoren-9-yl)-piperazin-1-ylimino]-methyl}-phenol
CID 135505981
(E)-4-(((4-benzylpiperazin-1-yl)imino)methyl)benzene-1,2-diol
CID 135495568
4-[(E)-(dibenzylhydrazinylidene)methyl]phenol
CID 135409477
4-[(1-Benzylpiperidin-4-yl)iminomethyl]phenol
CID 155524198
Phenol, 2-(((3,4-dihydro-2(1H)-isoquinolinyl)imino)methyl)-
CID 135770281
4-{(1Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanimidoyl}phenol
CID 135426059
1-(4-Hydroxybenzyl)-2-propyl-1,2,3,4-tetrahydroisoquinoline
CID 90671950
4-[2-Methyl-3-(2-methylphenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 136233016
3-[(1,2,3,4-Tetrahydroisoquinolin-2-yl)methyl]phenol
CID 6456126
1-{[(4-Benzylpiperazin-1-yl)imino]methyl}naphthalen-2-ol
CID 426269

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol?
The IUPAC name of 4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol (CID 135770280) is 4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol.
What is the SMILES notation for 4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol?
The canonical SMILES for 4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol is Oc1ccc(/C=N/N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol?
The InChIKey is OFLXFBMUPBZZEV-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H16N2O/c19-16-7-5-13(6-8-16)11-17-18-10-9-14-3-1-2-4-15(14)12-18/h1-8,11,19H,9-10,12H2/b17-11+.
What are the key properties of 4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol?
4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol has a molecular weight of 252.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3,4-dihydro-1H-isoquinolin-2-yliminomethyl]phenol is sourced from PubChem (CID 135770280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).