3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol

C12H15N3O2 — CID 66175697

IUPAC3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol
SMILESNc1ccc2nc(NCC(O)CO)ccc2c1
InChIInChI=1S/C12H15N3O2/c13-9-2-3-11-8(5-9)1-4-12(15-11)14-6-10(17)7-16/h1-5,10,16-17H,6-7,13H2,(H,14,15)
InChIKeyALJYPMQDEJFVDW-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.58
Rot. Bonds4

About 3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol

3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol (PubChem CID 66175697) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol
PubChem CID66175697
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol
SMILESNc1ccc2nc(NCC(O)CO)ccc2c1
InChIInChI=1S/C12H15N3O2/c13-9-2-3-11-8(5-9)1-4-12(15-11)14-6-10(17)7-16/h1-5,10,16-17H,6-7,13H2,(H,14,15)
InChIKeyALJYPMQDEJFVDW-UHFFFAOYSA-N
XLogP0.58
TPSA91.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-aminoquinolin-2-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol (CID 66175697) is 3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol is Nc1ccc2nc(NCC(O)CO)ccc2c1.
What is the InChIKey of 3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol?
The InChIKey is ALJYPMQDEJFVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-9-2-3-11-8(5-9)1-4-12(15-11)14-6-10(17)7-16/h1-5,10,16-17H,6-7,13H2,(H,14,15).
What are the key properties of 3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol?
3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol has a molecular weight of 233.27 g/mol, XLogP of 0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol is sourced from PubChem (CID 66175697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).