3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine

C14H16F2N2O — CID 103149098

IUPAC3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine
SMILESNC(CCOCC(F)F)c1cncc2ccccc12
InChIInChI=1S/C14H16F2N2O/c15-14(16)9-19-6-5-13(17)12-8-18-7-10-3-1-2-4-11(10)12/h1-4,7-8,13-14H,5-6,9,17H2
InChIKeyJJIXWTZXGCRRBT-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.91
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine

3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine (PubChem CID 103149098) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine
PubChem CID103149098
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine
SMILESNC(CCOCC(F)F)c1cncc2ccccc12
InChIInChI=1S/C14H16F2N2O/c15-14(16)9-19-6-5-13(17)12-8-18-7-10-3-1-2-4-11(10)12/h1-4,7-8,13-14H,5-6,9,17H2
InChIKeyJJIXWTZXGCRRBT-UHFFFAOYSA-N
XLogP2.91
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-isoquinolin-4-ylethanol
CID 55262875
1-isoquinolin-4-ylnonan-1-amine
CID 115856304
3-cyclopentyl-1-isoquinolin-4-ylpropan-1-amine
CID 115856292
1-isoquinolin-4-yl-3,3-dimethylbutan-1-amine
CID 63940367
3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 103148910
1-isoquinolin-4-yl-2-propoxyethanol
CID 63938415
1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147546
2-ethyl-1-isoquinolin-4-ylbutan-1-amine
CID 115856307
2-ethylsulfanyl-1-isoquinolin-4-ylethanamine
CID 65128258
methyl 3-amino-3-isoquinolin-4-ylpropanoate
CID 104504325
1-isoquinolin-4-yl-2-methoxyethanol
CID 63940937
(1R)-1-isoquinolin-4-ylethanol
CID 102064621

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine (CID 103149098) is 3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine is NC(CCOCC(F)F)c1cncc2ccccc12.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine?
The InChIKey is JJIXWTZXGCRRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O/c15-14(16)9-19-6-5-13(17)12-8-18-7-10-3-1-2-4-11(10)12/h1-4,7-8,13-14H,5-6,9,17H2.
What are the key properties of 3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine?
3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine has a molecular weight of 266.29 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine is sourced from PubChem (CID 103149098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).