1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine

C18H17ClN2 — CID 115853154

IUPAC1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine
SMILESCNC(c1ccc(Cl)c(C)c1)c1cccc2cnccc12
InChIInChI=1S/C18H17ClN2/c1-12-10-13(6-7-17(12)19)18(20-2)16-5-3-4-14-11-21-9-8-15(14)16/h3-11,18,20H,1-2H3
InChIKeyKWEVCLOLGCETMN-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.51
Rot. Bonds3

About 1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine

1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine (PubChem CID 115853154) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine
PubChem CID115853154
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine
SMILESCNC(c1ccc(Cl)c(C)c1)c1cccc2cnccc12
InChIInChI=1S/C18H17ClN2/c1-12-10-13(6-7-17(12)19)18(20-2)16-5-3-4-14-11-21-9-8-15(14)16/h3-11,18,20H,1-2H3
InChIKeyKWEVCLOLGCETMN-UHFFFAOYSA-N
XLogP4.51
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3,4-dimethylphenyl)-isoquinolin-5-ylmethyl]hydrazine
CID 105303015
1-(2,5-dichlorothiophen-3-yl)-1-isoquinolin-5-yl-N-methylmethanamine
CID 107968230
[(4-fluoro-3-methylphenyl)-isoquinolin-5-ylmethyl]hydrazine
CID 105204150
[(2-chloro-3-methylphenyl)-isoquinolin-5-ylmethyl]hydrazine
CID 105303099
1-(4-chloro-3-methylphenyl)-N-methyl-1-pyrazin-2-ylmethanamine
CID 115860556
1-(3,6-dimethylpyridazin-4-yl)-1-isoquinolin-5-yl-N-methylmethanamine
CID 105143499
[(2,5-dichlorophenyl)-isoquinolin-5-ylmethyl]hydrazine
CID 105303049
1-isoquinolin-5-yl-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine
CID 115530639
1-isoquinolin-5-yl-N-methyl-1-(2,4,5-trimethylfuran-3-yl)methanamine
CID 115853114
1-(5-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine
CID 114894681
1-isoquinolin-4-yl-N-methyl-1-pyridin-4-ylmethanamine
CID 63938040
1-(4-chloro-3-fluorophenyl)-1-(3-fluoro-4-pyridinyl)-N-methylmethanamine
CID 114025401

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine (CID 115853154) is 1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine is CNC(c1ccc(Cl)c(C)c1)c1cccc2cnccc12.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine?
The InChIKey is KWEVCLOLGCETMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c1-12-10-13(6-7-17(12)19)18(20-2)16-5-3-4-14-11-21-9-8-15(14)16/h3-11,18,20H,1-2H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine?
1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine has a molecular weight of 296.80 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-1-isoquinolin-5-yl-N-methylmethanamine is sourced from PubChem (CID 115853154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).