4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol

C17H16N2O2 — CID 106539932

IUPAC4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol
SMILESCOc1ccc2c(NCc3ccc(O)cc3)nccc2c1
InChIInChI=1S/C17H16N2O2/c1-21-15-6-7-16-13(10-15)8-9-18-17(16)19-11-12-2-4-14(20)5-3-12/h2-10,20H,11H2,1H3,(H,18,19)
InChIKeyITOKEVVRAVPYOP-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.56
Rot. Bonds4

About 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol

4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol (PubChem CID 106539932) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol
PubChem CID106539932
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol
SMILESCOc1ccc2c(NCc3ccc(O)cc3)nccc2c1
InChIInChI=1S/C17H16N2O2/c1-21-15-6-7-16-13(10-15)8-9-18-17(16)19-11-12-2-4-14(20)5-3-12/h2-10,20H,11H2,1H3,(H,18,19)
InChIKeyITOKEVVRAVPYOP-UHFFFAOYSA-N
XLogP3.56
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol
CID 106539936
7-methoxy-N-(pyridin-4-ylmethyl)isoquinolin-1-amine
CID 106537423
6-methoxy-N-[(2-methylphenyl)methyl]isoquinolin-1-amine
CID 106537699
N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
6-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinolin-1-amine
CID 106539948
6-methoxy-N-[(1-methylpyrazol-3-yl)methyl]isoquinolin-1-amine
CID 106539270
6-methoxy-N-[(4-methyl-3-pyridinyl)methyl]isoquinolin-1-amine
CID 106540003
N-(2-ethylbutyl)-6-methoxyisoquinolin-1-amine
CID 106539875
1-[(6-methoxyisoquinolin-1-yl)amino]pentan-3-ol
CID 106539773
1-[(6-methoxyisoquinolin-1-yl)amino]-2-methylpentan-2-ol
CID 106290621
4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol
CID 106130064
N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine
CID 106538289

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol?
The IUPAC name of 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol (CID 106539932) is 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol.
What is the SMILES notation for 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol?
The canonical SMILES for 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol is COc1ccc2c(NCc3ccc(O)cc3)nccc2c1.
What is the InChIKey of 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol?
The InChIKey is ITOKEVVRAVPYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-21-15-6-7-16-13(10-15)8-9-18-17(16)19-11-12-2-4-14(20)5-3-12/h2-10,20H,11H2,1H3,(H,18,19).
What are the key properties of 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol?
4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol has a molecular weight of 280.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol is sourced from PubChem (CID 106539932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).