5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine

C17H15BrN2O — CID 102713897

IUPAC5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine
SMILESCc1cc2c(Oc3ccc(Br)c(C)c3)ccc(N)c2cn1
InChIInChI=1S/C17H15BrN2O/c1-10-7-12(3-4-15(10)18)21-17-6-5-16(19)14-9-20-11(2)8-13(14)17/h3-9H,19H2,1-2H3
InChIKeyGLYFIWRRVUCFRQ-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.99
Rot. Bonds2

About 5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine

5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine (PubChem CID 102713897) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine.

Molecular Properties

Compound Name5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine
PubChem CID102713897
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine
SMILESCc1cc2c(Oc3ccc(Br)c(C)c3)ccc(N)c2cn1
InChIInChI=1S/C17H15BrN2O/c1-10-7-12(3-4-15(10)18)21-17-6-5-16(19)14-9-20-11(2)8-13(14)17/h3-9H,19H2,1-2H3
InChIKeyGLYFIWRRVUCFRQ-UHFFFAOYSA-N
XLogP4.99
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethylphenoxy)-3-methylisoquinolin-8-amine
CID 102713763
5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine
CID 102713808
3-methyl-5-propan-2-yloxyisoquinolin-8-amine
CID 102713795
2-(4-bromo-3-methylphenoxy)-4-methoxyaniline
CID 83133415
4-(4-bromo-3-methylphenoxy)quinolin-3-amine
CID 103963762
5-bromo-4-(4-bromo-3-methylphenoxy)pyrimidin-2-amine
CID 83134763
5-(2-butoxyethoxy)-3-methylisoquinolin-8-amine
CID 102713811
4-(4-bromo-3-methylphenoxy)-6-methylpyrimidine
CID 81334328
4-(4-bromo-3-methylphenoxy)-2-chloro-5-methylpyrimidine
CID 83132767
5-cycloheptyloxy-3-methylisoquinolin-8-amine
CID 102713835
2-amino-5-(4-bromo-3-methylphenoxy)benzoic acid
CID 83134573
5-(4-bromo-3,5-dimethylphenoxy)quinolin-8-amine
CID 107722592

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine?
The IUPAC name of 5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine (CID 102713897) is 5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine.
What is the SMILES notation for 5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine?
The canonical SMILES for 5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine is Cc1cc2c(Oc3ccc(Br)c(C)c3)ccc(N)c2cn1.
What is the InChIKey of 5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine?
The InChIKey is GLYFIWRRVUCFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-10-7-12(3-4-15(10)18)21-17-6-5-16(19)14-9-20-11(2)8-13(14)17/h3-9H,19H2,1-2H3.
What are the key properties of 5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine?
5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine has a molecular weight of 343.22 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine is sourced from PubChem (CID 102713897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).