5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline

C17H15ClN2 — CID 107037411

IUPAC5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline
SMILESCc1ccc(Cl)cc1NCc1ccc2cnccc2c1
InChIInChI=1S/C17H15ClN2/c1-12-2-5-16(18)9-17(12)20-10-13-3-4-15-11-19-7-6-14(15)8-13/h2-9,11,20H,10H2,1H3
InChIKeyRWGHORZRNPTDNE-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.81
Rot. Bonds3

About 5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline

5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline (PubChem CID 107037411) has the molecular formula C17H15ClN2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline.

Molecular Properties

Compound Name5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline
PubChem CID107037411
Molecular FormulaC17H15ClN2
Molecular Weight282.77 g/mol
Exact Mass282.09
IUPAC Name5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline
SMILESCc1ccc(Cl)cc1NCc1ccc2cnccc2c1
InChIInChI=1S/C17H15ClN2/c1-12-2-5-16(18)9-17(12)20-10-13-3-4-15-11-19-7-6-14(15)8-13/h2-9,11,20H,10H2,1H3
InChIKeyRWGHORZRNPTDNE-UHFFFAOYSA-N
XLogP4.81
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline
CID 107038660
N-(isoquinolin-6-ylmethyl)-2,4-dimethylaniline
CID 107037421
2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037484
2,4,5-trifluoro-N-(isoquinolin-6-ylmethyl)aniline
CID 107038325
2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline
CID 107037459
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methylaniline
CID 83235718
N-(isoquinolin-6-ylmethyl)-1-pyridin-4-ylmethanamine
CID 107037686
1-isoquinolin-6-yl-N-[(2-methylphenyl)methyl]methanamine
CID 107038031
2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol
CID 107679519
5-chloro-2-methyl-N-[(3-methylphenyl)methyl]aniline
CID 28553559
N-(isoquinolin-6-ylmethyl)-2-methoxypyridin-3-amine
CID 107037935
5-chloro-N-[(3,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 29040909

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline?
The IUPAC name of 5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline (CID 107037411) is 5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline.
What is the SMILES notation for 5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline?
The canonical SMILES for 5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline is Cc1ccc(Cl)cc1NCc1ccc2cnccc2c1.
What is the InChIKey of 5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline?
The InChIKey is RWGHORZRNPTDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2/c1-12-2-5-16(18)9-17(12)20-10-13-3-4-15-11-19-7-6-14(15)8-13/h2-9,11,20H,10H2,1H3.
What are the key properties of 5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline?
5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline has a molecular weight of 282.77 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline is sourced from PubChem (CID 107037411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).