3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol

C12H12BrClN2O — CID 75445295

IUPAC3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol
SMILESOCCCNc1ccc2cc(Br)cc(Cl)c2n1
InChIInChI=1S/C12H12BrClN2O/c13-9-6-8-2-3-11(15-4-1-5-17)16-12(8)10(14)7-9/h2-3,6-7,17H,1,4-5H2,(H,15,16)
InChIKeyFBKBGAMXLOZWNT-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.44
Rot. Bonds4

About 3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol

3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol (PubChem CID 75445295) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol
PubChem CID75445295
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol
SMILESOCCCNc1ccc2cc(Br)cc(Cl)c2n1
InChIInChI=1S/C12H12BrClN2O/c13-9-6-8-2-3-11(15-4-1-5-17)16-12(8)10(14)7-9/h2-3,6-7,17H,1,4-5H2,(H,15,16)
InChIKeyFBKBGAMXLOZWNT-UHFFFAOYSA-N
XLogP3.44
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol?
The IUPAC name of 3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol (CID 75445295) is 3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol is OCCCNc1ccc2cc(Br)cc(Cl)c2n1.
What is the InChIKey of 3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol?
The InChIKey is FBKBGAMXLOZWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c13-9-6-8-2-3-11(15-4-1-5-17)16-12(8)10(14)7-9/h2-3,6-7,17H,1,4-5H2,(H,15,16).
What are the key properties of 3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol?
3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol has a molecular weight of 315.60 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-8-chloroquinolin-2-yl)amino]propan-1-ol is sourced from PubChem (CID 75445295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).