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

C17H15ClN2 — CID 62823888

IUPAC4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline
SMILESCc1cc(Cl)ccc1NCc1cccc2cnccc12
InChIInChI=1S/C17H15ClN2/c1-12-9-15(18)5-6-17(12)20-11-14-4-2-3-13-10-19-8-7-16(13)14/h2-10,20H,11H2,1H3
InChIKeyJEIUFKGFSVGJMC-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.81
Rot. Bonds3

About 4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline

4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline (PubChem CID 62823888) has the molecular formula C17H15ClN2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline.

Molecular Properties

Compound Name4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline
PubChem CID62823888
Molecular FormulaC17H15ClN2
Molecular Weight282.77 g/mol
Exact Mass282.09
IUPAC Name4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline
SMILESCc1cc(Cl)ccc1NCc1cccc2cnccc12
InChIInChI=1S/C17H15ClN2/c1-12-9-15(18)5-6-17(12)20-11-14-4-2-3-13-10-19-8-7-16(13)14/h2-10,20H,11H2,1H3
InChIKeyJEIUFKGFSVGJMC-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-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62825466
3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62824777
2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62824778
4-chloro-2-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline
CID 79031823
4-chloro-2-methyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66416780
4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884124
4-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylaniline
CID 43766538
5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid
CID 167808184
4-chloro-1-N-(naphthalen-1-ylmethyl)benzene-1,2-diamine
CID 62369100
4-chloro-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43766570
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylpyridin-3-amine
CID 66161162
4-bromo-N-(isoquinolin-5-ylmethyl)aniline
CID 62824422

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline?
The IUPAC name of 4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline (CID 62823888) is 4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline.
What is the SMILES notation for 4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline?
The canonical SMILES for 4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline is Cc1cc(Cl)ccc1NCc1cccc2cnccc12.
What is the InChIKey of 4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline?
The InChIKey is JEIUFKGFSVGJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2/c1-12-9-15(18)5-6-17(12)20-11-14-4-2-3-13-10-19-8-7-16(13)14/h2-10,20H,11H2,1H3.
What are the key properties of 4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline?
4-chloro-N-(isoquinolin-5-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 4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline is sourced from PubChem (CID 62823888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).