3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol

C12H13BrN2O2 — CID 86803030

IUPAC3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol
SMILESOCC(O)CNc1ccnc2ccc(Br)cc12
InChIInChI=1S/C12H13BrN2O2/c13-8-1-2-11-10(5-8)12(3-4-14-11)15-6-9(17)7-16/h1-5,9,16-17H,6-7H2,(H,14,15)
InChIKeyZKYJOODGENHSJE-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.76
Rot. Bonds4

About 3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol

3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol (PubChem CID 86803030) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol
PubChem CID86803030
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol
SMILESOCC(O)CNc1ccnc2ccc(Br)cc12
InChIInChI=1S/C12H13BrN2O2/c13-8-1-2-11-10(5-8)12(3-4-14-11)15-6-9(17)7-16/h1-5,9,16-17H,6-7H2,(H,14,15)
InChIKeyZKYJOODGENHSJE-UHFFFAOYSA-N
XLogP1.76
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol (CID 86803030) is 3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol is OCC(O)CNc1ccnc2ccc(Br)cc12.
What is the InChIKey of 3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol?
The InChIKey is ZKYJOODGENHSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c13-8-1-2-11-10(5-8)12(3-4-14-11)15-6-9(17)7-16/h1-5,9,16-17H,6-7H2,(H,14,15).
What are the key properties of 3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol?
3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol has a molecular weight of 297.15 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromoquinolin-4-yl)amino]propane-1,2-diol is sourced from PubChem (CID 86803030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).