3-[(6-aminoisoquinolin-1-yl)amino]phenol

C15H13N3O — CID 82570186

IUPAC3-[(6-aminoisoquinolin-1-yl)amino]phenol
SMILESNc1ccc2c(Nc3cccc(O)c3)nccc2c1
InChIInChI=1S/C15H13N3O/c16-11-4-5-14-10(8-11)6-7-17-15(14)18-12-2-1-3-13(19)9-12/h1-9,19H,16H2,(H,17,18)
InChIKeyBYWDMBNLHAYLKM-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.27
Rot. Bonds2

About 3-[(6-aminoisoquinolin-1-yl)amino]phenol

3-[(6-aminoisoquinolin-1-yl)amino]phenol (PubChem CID 82570186) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[(6-aminoisoquinolin-1-yl)amino]phenol.

Molecular Properties

Compound Name3-[(6-aminoisoquinolin-1-yl)amino]phenol
PubChem CID82570186
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name3-[(6-aminoisoquinolin-1-yl)amino]phenol
SMILESNc1ccc2c(Nc3cccc(O)c3)nccc2c1
InChIInChI=1S/C15H13N3O/c16-11-4-5-14-10(8-11)6-7-17-15(14)18-12-2-1-3-13(19)9-12/h1-9,19H,16H2,(H,17,18)
InChIKeyBYWDMBNLHAYLKM-UHFFFAOYSA-N
XLogP3.27
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminoisoquinolin-1-yl)amino]phenol?
The IUPAC name of 3-[(6-aminoisoquinolin-1-yl)amino]phenol (CID 82570186) is 3-[(6-aminoisoquinolin-1-yl)amino]phenol.
What is the SMILES notation for 3-[(6-aminoisoquinolin-1-yl)amino]phenol?
The canonical SMILES for 3-[(6-aminoisoquinolin-1-yl)amino]phenol is Nc1ccc2c(Nc3cccc(O)c3)nccc2c1.
What is the InChIKey of 3-[(6-aminoisoquinolin-1-yl)amino]phenol?
The InChIKey is BYWDMBNLHAYLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c16-11-4-5-14-10(8-11)6-7-17-15(14)18-12-2-1-3-13(19)9-12/h1-9,19H,16H2,(H,17,18).
What are the key properties of 3-[(6-aminoisoquinolin-1-yl)amino]phenol?
3-[(6-aminoisoquinolin-1-yl)amino]phenol has a molecular weight of 251.29 g/mol, XLogP of 3.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminoisoquinolin-1-yl)amino]phenol is sourced from PubChem (CID 82570186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).