1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine

C18H17BrN2 — CID 115856144

IUPAC1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine
SMILESCNC(c1cccc(Br)c1C)c1cncc2ccccc12
InChIInChI=1S/C18H17BrN2/c1-12-14(8-5-9-17(12)19)18(20-2)16-11-21-10-13-6-3-4-7-15(13)16/h3-11,18,20H,1-2H3
InChIKeyDVTGLZLADRYGNK-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.61
Rot. Bonds3

About 1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine

1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine (PubChem CID 115856144) has the molecular formula C18H17BrN2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine
PubChem CID115856144
Molecular FormulaC18H17BrN2
Molecular Weight341.25 g/mol
Exact Mass340.06
IUPAC Name1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine
SMILESCNC(c1cccc(Br)c1C)c1cncc2ccccc12
InChIInChI=1S/C18H17BrN2/c1-12-14(8-5-9-17(12)19)18(20-2)16-11-21-10-13-6-3-4-7-15(13)16/h3-11,18,20H,1-2H3
InChIKeyDVTGLZLADRYGNK-UHFFFAOYSA-N
XLogP4.61
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-dimethyl-3-pyridinyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 105147366
1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 115856280
1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine
CID 107952904
1-isoquinolin-4-yl-N-methyl-1-pyridin-4-ylmethanamine
CID 63938040
1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 63939214
1-(3,5-dichlorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 115856317
1-(3-bromo-2-methylphenyl)-N-methyl-1-pyrazin-2-ylmethanamine
CID 115860344
1-isoquinolin-4-yl-1-(4-methoxyphenyl)-N-methylmethanamine
CID 63940161
1-isoquinolin-4-yl-N-methyl-1-pyridazin-4-ylmethanamine
CID 105147444
1-(3-bromo-2-methylphenyl)-N-methyl-1-(2,4,5-trimethylphenyl)methanamine
CID 104990397
N-methyl-1-(2-methylphenyl)-1-naphthalen-1-ylmethanamine
CID 62717419
(3-bromo-2-fluorophenyl)-isoquinolin-4-ylmethanol
CID 106644574

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine (CID 115856144) is 1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine is CNC(c1cccc(Br)c1C)c1cncc2ccccc12.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine?
The InChIKey is DVTGLZLADRYGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2/c1-12-14(8-5-9-17(12)19)18(20-2)16-11-21-10-13-6-3-4-7-15(13)16/h3-11,18,20H,1-2H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine?
1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine has a molecular weight of 341.25 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine is sourced from PubChem (CID 115856144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).