1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol

C14H18N2O2 — CID 106538999

IUPAC1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol
SMILESCC(CCO)CNc1nccc2ccc(O)cc12
InChIInChI=1S/C14H18N2O2/c1-10(5-7-17)9-16-14-13-8-12(18)3-2-11(13)4-6-15-14/h2-4,6,8,10,17-18H,5,7,9H2,1H3,(H,15,16)
InChIKeyAVGNRMHKGGBLLS-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.37
Rot. Bonds5

About 1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol

1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol (PubChem CID 106538999) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol
PubChem CID106538999
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol
SMILESCC(CCO)CNc1nccc2ccc(O)cc12
InChIInChI=1S/C14H18N2O2/c1-10(5-7-17)9-16-14-13-8-12(18)3-2-11(13)4-6-15-14/h2-4,6,8,10,17-18H,5,7,9H2,1H3,(H,15,16)
InChIKeyAVGNRMHKGGBLLS-UHFFFAOYSA-N
XLogP2.37
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol?
The IUPAC name of 1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol (CID 106538999) is 1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol.
What is the SMILES notation for 1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol?
The canonical SMILES for 1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol is CC(CCO)CNc1nccc2ccc(O)cc12.
What is the InChIKey of 1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol?
The InChIKey is AVGNRMHKGGBLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(5-7-17)9-16-14-13-8-12(18)3-2-11(13)4-6-15-14/h2-4,6,8,10,17-18H,5,7,9H2,1H3,(H,15,16).
What are the key properties of 1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol?
1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol has a molecular weight of 246.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol is sourced from PubChem (CID 106538999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).