1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol

C17H17N3O — CID 106543343

IUPAC1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol
SMILESNCC(Nc1nccc2ccc(O)cc12)c1ccccc1
InChIInChI=1S/C17H17N3O/c18-11-16(13-4-2-1-3-5-13)20-17-15-10-14(21)7-6-12(15)8-9-19-17/h1-10,16,21H,11,18H2,(H,19,20)
InChIKeyFYQHCHOEEYHWLS-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.05
Rot. Bonds4

About 1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol

1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol (PubChem CID 106543343) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol
PubChem CID106543343
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol
SMILESNCC(Nc1nccc2ccc(O)cc12)c1ccccc1
InChIInChI=1S/C17H17N3O/c18-11-16(13-4-2-1-3-5-13)20-17-15-10-14(21)7-6-12(15)8-9-19-17/h1-10,16,21H,11,18H2,(H,19,20)
InChIKeyFYQHCHOEEYHWLS-UHFFFAOYSA-N
XLogP3.05
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol?
The IUPAC name of 1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol (CID 106543343) is 1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol.
What is the SMILES notation for 1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol?
The canonical SMILES for 1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol is NCC(Nc1nccc2ccc(O)cc12)c1ccccc1.
What is the InChIKey of 1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol?
The InChIKey is FYQHCHOEEYHWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c18-11-16(13-4-2-1-3-5-13)20-17-15-10-14(21)7-6-12(15)8-9-19-17/h1-10,16,21H,11,18H2,(H,19,20).
What are the key properties of 1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol?
1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol has a molecular weight of 279.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-1-phenylethyl)amino]isoquinolin-7-ol is sourced from PubChem (CID 106543343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).