4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline

C18H17BrN2 — CID 79233016

IUPAC4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline
SMILESCc1cc(CNc2ccc(Br)c(C)c2)c2ccccc2n1
InChIInChI=1S/C18H17BrN2/c1-12-9-15(7-8-17(12)19)20-11-14-10-13(2)21-18-6-4-3-5-16(14)18/h3-10,20H,11H2,1-2H3
InChIKeyUVGJWNLNUWXEJT-UHFFFAOYSA-N
MW341.25 g/mol
LogP5.23
Rot. Bonds3

About 4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline

4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline (PubChem CID 79233016) has the molecular formula C18H17BrN2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline
PubChem CID79233016
Molecular FormulaC18H17BrN2
Molecular Weight341.25 g/mol
Exact Mass340.06
IUPAC Name4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline
SMILESCc1cc(CNc2ccc(Br)c(C)c2)c2ccccc2n1
InChIInChI=1S/C18H17BrN2/c1-12-9-15(7-8-17(12)19)20-11-14-10-13(2)21-18-6-4-3-5-16(14)18/h3-10,20H,11H2,1-2H3
InChIKeyUVGJWNLNUWXEJT-UHFFFAOYSA-N
XLogP5.23
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-5-[(2-methylquinolin-4-yl)methylamino]phenol
CID 107699881
3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline
CID 79233028
4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline
CID 28537521
N-[(2-methylquinolin-4-yl)methyl]pyridin-3-amine
CID 79238376
[3-[(2-methylquinolin-4-yl)methylamino]phenyl]methanol
CID 79233520
2-bromo-4-fluoro-N-[(2-methylquinolin-4-yl)methyl]aniline
CID 79233279
4-fluoro-2-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline
CID 79031822
4-chloro-2-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline
CID 79031823
4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline
CID 28546731
4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline
CID 115958965
2-methyl-N-[(2-methylquinolin-4-yl)methyl]pentan-3-amine
CID 78942769
2-fluoro-4-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline
CID 79031818

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline (CID 79233016) is 4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline is Cc1cc(CNc2ccc(Br)c(C)c2)c2ccccc2n1.
What is the InChIKey of 4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline?
The InChIKey is UVGJWNLNUWXEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2/c1-12-9-15(7-8-17(12)19)20-11-14-10-13(2)21-18-6-4-3-5-16(14)18/h3-10,20H,11H2,1-2H3.
What are the key properties of 4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline?
4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline has a molecular weight of 341.25 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-[(2-methylquinolin-4-yl)methyl]aniline is sourced from PubChem (CID 79233016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).