[2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine

C16H16BrFN2 — CID 107532137

IUPAC[2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine
SMILESNCc1ccc(N2CCc3ccccc3C2)c(F)c1Br
InChIInChI=1S/C16H16BrFN2/c17-15-12(9-19)5-6-14(16(15)18)20-8-7-11-3-1-2-4-13(11)10-20/h1-6H,7-10,19H2
InChIKeyNRVRRTHYXJXHAQ-UHFFFAOYSA-N
MW335.22 g/mol
LogP3.61
Rot. Bonds2

About [2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine

[2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine (PubChem CID 107532137) has the molecular formula C16H16BrFN2 and a molecular weight of 335.22 g/mol. Its IUPAC name is [2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine
PubChem CID107532137
Molecular FormulaC16H16BrFN2
Molecular Weight335.22 g/mol
Exact Mass334.05
IUPAC Name[2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine
SMILESNCc1ccc(N2CCc3ccccc3C2)c(F)c1Br
InChIInChI=1S/C16H16BrFN2/c17-15-12(9-19)5-6-14(16(15)18)20-8-7-11-3-1-2-4-13(11)10-20/h1-6H,7-10,19H2
InChIKeyNRVRRTHYXJXHAQ-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(1,3-dihydroisoindol-2-yl)-5-fluorophenyl]methanamine
CID 55049952
[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-pyridinyl]methanamine
CID 79884708
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline
CID 62375892
[2-bromo-4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine
CID 107532343
1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-N,N-diethylpyrrolidin-3-amine
CID 107532368
[2-bromo-3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine
CID 107532169
[4-(1,3-dihydroisoindol-2-yl)-2-fluorophenyl]methanamine
CID 115366831
1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol
CID 107532475
N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluorophenyl]methyl]ethanamine
CID 43313766
[2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methanamine
CID 79516544
2-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 141294642
[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite
CID 145405939

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine?
The IUPAC name of [2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine (CID 107532137) is [2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine.
What is the SMILES notation for [2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine?
The canonical SMILES for [2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine is NCc1ccc(N2CCc3ccccc3C2)c(F)c1Br.
What is the InChIKey of [2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine?
The InChIKey is NRVRRTHYXJXHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2/c17-15-12(9-19)5-6-14(16(15)18)20-8-7-11-3-1-2-4-13(11)10-20/h1-6H,7-10,19H2.
What are the key properties of [2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine?
[2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine has a molecular weight of 335.22 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine is sourced from PubChem (CID 107532137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).