1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine

C24H22BrN3O — CID 155564631

IUPAC1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(-c2cc3cc(Br)ccc3nc2OCc2ccncc2)cc1
InChIInChI=1S/C24H22BrN3O/c1-28(2)15-17-3-5-19(6-4-17)22-14-20-13-21(25)7-8-23(20)27-24(22)29-16-18-9-11-26-12-10-18/h3-14H,15-16H2,1-2H3
InChIKeyFKSVHVYHPHJACM-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.70
Rot. Bonds6

About 1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine

1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine (PubChem CID 155564631) has the molecular formula C24H22BrN3O and a molecular weight of 448.36 g/mol. Its IUPAC name is 1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine
PubChem CID155564631
Molecular FormulaC24H22BrN3O
Molecular Weight448.36 g/mol
Exact Mass447.09
IUPAC Name1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(-c2cc3cc(Br)ccc3nc2OCc2ccncc2)cc1
InChIInChI=1S/C24H22BrN3O/c1-28(2)15-17-3-5-19(6-4-17)22-14-20-13-21(25)7-8-23(20)27-24(22)29-16-18-9-11-26-12-10-18/h3-14H,15-16H2,1-2H3
InChIKeyFKSVHVYHPHJACM-UHFFFAOYSA-N
XLogP5.70
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine (CID 155564631) is 1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine is CN(C)Cc1ccc(-c2cc3cc(Br)ccc3nc2OCc2ccncc2)cc1.
What is the InChIKey of 1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is FKSVHVYHPHJACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O/c1-28(2)15-17-3-5-19(6-4-17)22-14-20-13-21(25)7-8-23(20)27-24(22)29-16-18-9-11-26-12-10-18/h3-14H,15-16H2,1-2H3.
What are the key properties of 1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine?
1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 448.36 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-bromo-2-(pyridin-4-ylmethoxy)quinolin-3-yl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 155564631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).