2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine

C16H16BrClN2 — CID 114522273

IUPAC2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(Cc1ccc(Cl)cc1Br)CC2
InChIInChI=1S/C16H16BrClN2/c17-15-8-13(18)5-4-12(15)9-20-7-6-11-2-1-3-16(19)14(11)10-20/h1-5,8H,6-7,9-10,19H2
InChIKeyTXLGDTHRNGGTGF-UHFFFAOYSA-N
MW351.68 g/mol
LogP4.24
Rot. Bonds2

About 2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine

2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114522273) has the molecular formula C16H16BrClN2 and a molecular weight of 351.68 g/mol. Its IUPAC name is 2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114522273
Molecular FormulaC16H16BrClN2
Molecular Weight351.68 g/mol
Exact Mass350.02
IUPAC Name2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(Cc1ccc(Cl)cc1Br)CC2
InChIInChI=1S/C16H16BrClN2/c17-15-8-13(18)5-4-12(15)9-20-7-6-11-2-1-3-16(19)14(11)10-20/h1-5,8H,6-7,9-10,19H2
InChIKeyTXLGDTHRNGGTGF-UHFFFAOYSA-N
XLogP4.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.68
LogP ≤ 54.24
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-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523976
2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61018181
2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 102841985
2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522016
2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522622
2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 106817889
2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581881
2-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522644
2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 114523963
2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol
CID 114522227
2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017926
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522494

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine (CID 114522273) is 2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine is Nc1cccc2c1CN(Cc1ccc(Cl)cc1Br)CC2.
What is the InChIKey of 2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is TXLGDTHRNGGTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2/c17-15-8-13(18)5-4-12(15)9-20-7-6-11-2-1-3-16(19)14(11)10-20/h1-5,8H,6-7,9-10,19H2.
What are the key properties of 2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 351.68 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114522273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).