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

C17H14BrFN2 — CID 107591636

IUPAC5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
SMILESCc1cc(F)c(Br)cc1NCc1cncc2ccccc12
InChIInChI=1S/C17H14BrFN2/c1-11-6-16(19)15(18)7-17(11)21-10-13-9-20-8-12-4-2-3-5-14(12)13/h2-9,21H,10H2,1H3
InChIKeyOKEDIGKMEJLYRE-UHFFFAOYSA-N
MW345.22 g/mol
LogP5.06
Rot. Bonds3

About 5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline

5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline (PubChem CID 107591636) has the molecular formula C17H14BrFN2 and a molecular weight of 345.22 g/mol. Its IUPAC name is 5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
PubChem CID107591636
Molecular FormulaC17H14BrFN2
Molecular Weight345.22 g/mol
Exact Mass344.03
IUPAC Name5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
SMILESCc1cc(F)c(Br)cc1NCc1cncc2ccccc12
InChIInChI=1S/C17H14BrFN2/c1-11-6-16(19)15(18)7-17(11)21-10-13-9-20-8-12-4-2-3-5-14(12)13/h2-9,21H,10H2,1H3
InChIKeyOKEDIGKMEJLYRE-UHFFFAOYSA-N
XLogP5.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.22
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884124
5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884055
5-bromo-4-fluoro-2-methyl-N-(naphthalen-2-ylmethyl)aniline
CID 107591565
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
CID 103271230
4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503841
5-bromo-N-[(2,5-difluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591672
3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile
CID 104503865
5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
CID 107591634
N-(isoquinolin-4-ylmethyl)-2-methoxyaniline
CID 115884033
3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline
CID 115748309
5-bromo-4-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-2-methylaniline
CID 107591882
4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol
CID 107738057

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline?
The IUPAC name of 5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline (CID 107591636) is 5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline.
What is the SMILES notation for 5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline?
The canonical SMILES for 5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline is Cc1cc(F)c(Br)cc1NCc1cncc2ccccc12.
What is the InChIKey of 5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline?
The InChIKey is OKEDIGKMEJLYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2/c1-11-6-16(19)15(18)7-17(11)21-10-13-9-20-8-12-4-2-3-5-14(12)13/h2-9,21H,10H2,1H3.
What are the key properties of 5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline?
5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline has a molecular weight of 345.22 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline is sourced from PubChem (CID 107591636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).