2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine

C16H16BrFN2 — CID 61017926

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(Cc1cc(Br)ccc1F)C2
InChIInChI=1S/C16H16BrFN2/c17-13-4-5-15(18)12(8-13)10-20-7-6-14-11(9-20)2-1-3-16(14)19/h1-5,8H,6-7,9-10,19H2
InChIKeyJIYMHTUHYFNRID-UHFFFAOYSA-N
MW335.22 g/mol
LogP3.73
Rot. Bonds2

About 2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine

2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 61017926) has the molecular formula C16H16BrFN2 and a molecular weight of 335.22 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID61017926
Molecular FormulaC16H16BrFN2
Molecular Weight335.22 g/mol
Exact Mass334.05
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(Cc1cc(Br)ccc1F)C2
InChIInChI=1S/C16H16BrFN2/c17-13-4-5-15(18)12(8-13)10-20-7-6-14-11(9-20)2-1-3-16(14)19/h1-5,8H,6-7,9-10,19H2
InChIKeyJIYMHTUHYFNRID-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019122
2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol
CID 107739144
5-bromo-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 46256877
2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61018181
4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol
CID 61019113
2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 102877712
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935
2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 54904205
2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523976
2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522273
2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 80695773
2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 82959480

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 61017926) is 2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine is Nc1cccc2c1CCN(Cc1cc(Br)ccc1F)C2.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is JIYMHTUHYFNRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2/c17-13-4-5-15(18)12(8-13)10-20-7-6-14-11(9-20)2-1-3-16(14)19/h1-5,8H,6-7,9-10,19H2.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 335.22 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 61017926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).