3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol

C13H14F2N2O — CID 133499965

IUPAC3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol
SMILESCc1cc(NCCCO)c2ccc(F)c(F)c2n1
InChIInChI=1S/C13H14F2N2O/c1-8-7-11(16-5-2-6-18)9-3-4-10(14)12(15)13(9)17-8/h3-4,7,18H,2,5-6H2,1H3,(H,16,17)
InChIKeyYDXAUGOMJOQZNC-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.62
Rot. Bonds4

About 3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol

3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol (PubChem CID 133499965) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol
PubChem CID133499965
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol
SMILESCc1cc(NCCCO)c2ccc(F)c(F)c2n1
InChIInChI=1S/C13H14F2N2O/c1-8-7-11(16-5-2-6-18)9-3-4-10(14)12(15)13(9)17-8/h3-4,7,18H,2,5-6H2,1H3,(H,16,17)
InChIKeyYDXAUGOMJOQZNC-UHFFFAOYSA-N
XLogP2.62
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.62
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-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol (CID 133499965) is 3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol is Cc1cc(NCCCO)c2ccc(F)c(F)c2n1.
What is the InChIKey of 3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol?
The InChIKey is YDXAUGOMJOQZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-8-7-11(16-5-2-6-18)9-3-4-10(14)12(15)13(9)17-8/h3-4,7,18H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol?
3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol has a molecular weight of 252.26 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,8-difluoro-2-methylquinolin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 133499965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).