N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine

C20H25FN2 — CID 84753457

IUPACN-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine
SMILESCCCCNCc1ccc(F)c(N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H25FN2/c1-2-3-11-22-14-16-8-9-19(21)20(13-16)23-12-10-17-6-4-5-7-18(17)15-23/h4-9,13,22H,2-3,10-12,14-15H2,1H3
InChIKeyZIURVMZTURZIGA-UHFFFAOYSA-N
MW312.43 g/mol
LogP4.28
Rot. Bonds6

About N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine

N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine (PubChem CID 84753457) has the molecular formula C20H25FN2 and a molecular weight of 312.43 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine
PubChem CID84753457
Molecular FormulaC20H25FN2
Molecular Weight312.43 g/mol
Exact Mass312.20
IUPAC NameN-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine
SMILESCCCCNCc1ccc(F)c(N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H25FN2/c1-2-3-11-22-14-16-8-9-19(21)20(13-16)23-12-10-17-6-4-5-7-18(17)15-23/h4-9,13,22H,2-3,10-12,14-15H2,1H3
InChIKeyZIURVMZTURZIGA-UHFFFAOYSA-N
XLogP4.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.28
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-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine
CID 84753459
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 84753615
N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine
CID 43280829
N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine
CID 84753315
N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]propan-1-amine
CID 84753782
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]butan-1-amine
CID 62096654
N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]methyl]propan-1-amine
CID 62284463
N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine
CID 84753248
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 84753620
N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluorophenyl]methyl]ethanamine
CID 43313766
N-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 84753474
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 78877945

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine?
The IUPAC name of N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine (CID 84753457) is N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine is CCCCNCc1ccc(F)c(N2CCc3ccccc3C2)c1.
What is the InChIKey of N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine?
The InChIKey is ZIURVMZTURZIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2/c1-2-3-11-22-14-16-8-9-19(21)20(13-16)23-12-10-17-6-4-5-7-18(17)15-23/h4-9,13,22H,2-3,10-12,14-15H2,1H3.
What are the key properties of N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine?
N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine has a molecular weight of 312.43 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine is sourced from PubChem (CID 84753457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).