3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine

C13H15FN2 — CID 115748569

IUPAC3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine
SMILESFCCCNCc1cncc2ccccc12
InChIInChI=1S/C13H15FN2/c14-6-3-7-15-9-12-10-16-8-11-4-1-2-5-13(11)12/h1-2,4-5,8,10,15H,3,6-7,9H2
InChIKeyVXSBOZDVBUKMHV-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.68
Rot. Bonds5

About 3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine

3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine (PubChem CID 115748569) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine
PubChem CID115748569
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine
SMILESFCCCNCc1cncc2ccccc12
InChIInChI=1S/C13H15FN2/c14-6-3-7-15-9-12-10-16-8-11-4-1-2-5-13(11)12/h1-2,4-5,8,10,15H,3,6-7,9H2
InChIKeyVXSBOZDVBUKMHV-UHFFFAOYSA-N
XLogP2.68
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(isoquinolin-4-ylmethyl)-5-methylhexan-1-amine
CID 115748477
3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748161
N-(isoquinolin-4-ylmethyl)-3-pyrazol-1-ylpropan-1-amine
CID 115748244
3-(isoquinolin-4-ylmethylamino)propanoic acid
CID 104503840
N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115748229
4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine
CID 115748322
1-(4-fluorophenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 115748158
2-cyclobutyl-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748530
2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748173
2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine
CID 104503928
1-(4-ethylphenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 103823450
4-[(isoquinolin-4-ylmethylamino)methyl]phenol
CID 115748371

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine?
The IUPAC name of 3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine (CID 115748569) is 3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine?
The canonical SMILES for 3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine is FCCCNCc1cncc2ccccc12.
What is the InChIKey of 3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine?
The InChIKey is VXSBOZDVBUKMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c14-6-3-7-15-9-12-10-16-8-11-4-1-2-5-13(11)12/h1-2,4-5,8,10,15H,3,6-7,9H2.
What are the key properties of 3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine?
3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine has a molecular weight of 218.28 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 115748569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).