N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine

C17H15BrN2O — CID 43229368

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine
SMILESCOc1ccc(Br)cc1CNc1cccc2cnccc12
InChIInChI=1S/C17H15BrN2O/c1-21-17-6-5-14(18)9-13(17)11-20-16-4-2-3-12-10-19-8-7-15(12)16/h2-10,20H,11H2,1H3
InChIKeyOEAYJXGHPKHXOR-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.62
Rot. Bonds4

About N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine

N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine (PubChem CID 43229368) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine
PubChem CID43229368
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine
SMILESCOc1ccc(Br)cc1CNc1cccc2cnccc12
InChIInChI=1S/C17H15BrN2O/c1-21-17-6-5-14(18)9-13(17)11-20-16-4-2-3-12-10-19-8-7-15(12)16/h2-10,20H,11H2,1H3
InChIKeyOEAYJXGHPKHXOR-UHFFFAOYSA-N
XLogP4.62
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine
CID 43681278
N-[(2-bromophenyl)methyl]isoquinolin-5-amine
CID 43229357
N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]isoquinolin-5-amine
CID 142430528
N-[(2-chloro-6-methoxyphenyl)methyl]isoquinolin-5-amine
CID 115742878
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 103477881
N-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine
CID 102832061
N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethoxyaniline
CID 43088137
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
N-[(2,3-dimethoxyphenyl)methyl]-4-methoxypyridin-3-amine
CID 75430755
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline
CID 43724648
3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine
CID 11551527
2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43244253

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine (CID 43229368) is N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine is COc1ccc(Br)cc1CNc1cccc2cnccc12.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine?
The InChIKey is OEAYJXGHPKHXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-21-17-6-5-14(18)9-13(17)11-20-16-4-2-3-12-10-19-8-7-15(12)16/h2-10,20H,11H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine?
N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine has a molecular weight of 343.22 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine is sourced from PubChem (CID 43229368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).