4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline

C17H15FN2 — CID 115884124

IUPAC4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
SMILESCc1cc(F)ccc1NCc1cncc2ccccc12
InChIInChI=1S/C17H15FN2/c1-12-8-15(18)6-7-17(12)20-11-14-10-19-9-13-4-2-3-5-16(13)14/h2-10,20H,11H2,1H3
InChIKeyQIQACWWNLKEOLV-UHFFFAOYSA-N
MW266.32 g/mol
LogP4.29
Rot. Bonds3

About 4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline

4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline (PubChem CID 115884124) has the molecular formula C17H15FN2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline.

Molecular Properties

Compound Name4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
PubChem CID115884124
Molecular FormulaC17H15FN2
Molecular Weight266.32 g/mol
Exact Mass266.12
IUPAC Name4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
SMILESCc1cc(F)ccc1NCc1cncc2ccccc12
InChIInChI=1S/C17H15FN2/c1-12-8-15(18)6-7-17(12)20-11-14-10-19-9-13-4-2-3-5-16(13)14/h2-10,20H,11H2,1H3
InChIKeyQIQACWWNLKEOLV-UHFFFAOYSA-N
XLogP4.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 107591636
4-fluoro-2-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline
CID 79031822
5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884055
2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline
CID 104504008
N-(isoquinolin-4-ylmethyl)-2-methoxyaniline
CID 115884033
4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503841
3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline
CID 115748309
1-(4-fluorophenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 115748158
4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline
CID 62823888
N-[(4-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 62125415
2-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62825466
2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62824778

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline?
The IUPAC name of 4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline (CID 115884124) is 4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline.
What is the SMILES notation for 4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline?
The canonical SMILES for 4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline is Cc1cc(F)ccc1NCc1cncc2ccccc12.
What is the InChIKey of 4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline?
The InChIKey is QIQACWWNLKEOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2/c1-12-8-15(18)6-7-17(12)20-11-14-10-19-9-13-4-2-3-5-16(13)14/h2-10,20H,11H2,1H3.
What are the key properties of 4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline?
4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline has a molecular weight of 266.32 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline is sourced from PubChem (CID 115884124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).