2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol

C16H17BrN2O — CID 107739144

IUPAC2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol
SMILESNc1cccc2c1CCN(Cc1cc(Br)ccc1O)C2
InChIInChI=1S/C16H17BrN2O/c17-13-4-5-16(20)12(8-13)10-19-7-6-14-11(9-19)2-1-3-15(14)18/h1-5,8,20H,6-7,9-10,18H2
InChIKeyNSTWSTONIVMFLV-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.30
Rot. Bonds2

About 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol

2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol (PubChem CID 107739144) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol
PubChem CID107739144
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol
SMILESNc1cccc2c1CCN(Cc1cc(Br)ccc1O)C2
InChIInChI=1S/C16H17BrN2O/c17-13-4-5-16(20)12(8-13)10-19-7-6-14-11(9-19)2-1-3-15(14)18/h1-5,8,20H,6-7,9-10,18H2
InChIKeyNSTWSTONIVMFLV-UHFFFAOYSA-N
XLogP3.30
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017926
4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol
CID 61019113
2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol
CID 114522227
2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019122
2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61018181
2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 54904205
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935
3-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 61015450
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol
CID 114522372
2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 102877712

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol?
The IUPAC name of 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol (CID 107739144) is 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol.
What is the SMILES notation for 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol?
The canonical SMILES for 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol is Nc1cccc2c1CCN(Cc1cc(Br)ccc1O)C2.
What is the InChIKey of 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol?
The InChIKey is NSTWSTONIVMFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c17-13-4-5-16(20)12(8-13)10-19-7-6-14-11(9-19)2-1-3-15(14)18/h1-5,8,20H,6-7,9-10,18H2.
What are the key properties of 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol?
2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol has a molecular weight of 333.23 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol is sourced from PubChem (CID 107739144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).