5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol

C20H19BrN2O2 — CID 69174094

IUPAC5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol
SMILESC=CCOc1ccc(CNC=C2C=NCc3ccc(Br)cc32)cc1O
InChIInChI=1S/C20H19BrN2O2/c1-2-7-25-20-6-3-14(8-19(20)24)10-22-12-16-13-23-11-15-4-5-17(21)9-18(15)16/h2-6,8-9,12-13,22,24H,1,7,10-11H2
InChIKeyPTXWGOYIFNKRFU-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.43
Rot. Bonds6

About 5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol

5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol (PubChem CID 69174094) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is 5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol.

Molecular Properties

Compound Name5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol
PubChem CID69174094
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol
SMILESC=CCOc1ccc(CNC=C2C=NCc3ccc(Br)cc32)cc1O
InChIInChI=1S/C20H19BrN2O2/c1-2-7-25-20-6-3-14(8-19(20)24)10-22-12-16-13-23-11-15-4-5-17(21)9-18(15)16/h2-6,8-9,12-13,22,24H,1,7,10-11H2
InChIKeyPTXWGOYIFNKRFU-UHFFFAOYSA-N
XLogP4.43
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]amino]methyl]-2-tri(propan-2-yl)silyloxyaniline
CID 141177361
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 2992441
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline
CID 3906390
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine
CID 4721038
(4-methoxy-3-prop-2-enoxyphenyl)methanol
CID 28562283
2-(5-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 60905064
4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol
CID 61059476
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline
CID 126201034
4-[4-(4-hydroxy-3-prop-2-enoxyphenyl)butyl]-2-prop-2-enoxyphenol
CID 54520088
2-methoxy-1-prop-2-enoxy-4-prop-2-enylbenzene;2-methoxy-4-prop-2-enylphenol
CID 160676628
N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 72688828

Frequently Asked Questions

What is the IUPAC name of 5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol?
The IUPAC name of 5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol (CID 69174094) is 5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol.
What is the SMILES notation for 5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol?
The canonical SMILES for 5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol is C=CCOc1ccc(CNC=C2C=NCc3ccc(Br)cc32)cc1O.
What is the InChIKey of 5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol?
The InChIKey is PTXWGOYIFNKRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-2-7-25-20-6-3-14(8-19(20)24)10-22-12-16-13-23-11-15-4-5-17(21)9-18(15)16/h2-6,8-9,12-13,22,24H,1,7,10-11H2.
What are the key properties of 5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol?
5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol has a molecular weight of 399.29 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-bromo-1H-isoquinolin-4-ylidene)methylamino]methyl]-2-prop-2-enoxyphenol is sourced from PubChem (CID 69174094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).