(2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine

C28H31FN2O3 — CID 67391877

IUPAC(2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine
SMILESCOc1ccc(C(N)c2c(-c3ccc(F)cc3OC)ccc3c2C(C)=CC(C)(C)N3)c(OC)c1
InChIInChI=1S/C28H31FN2O3/c1-16-15-28(2,3)31-22-12-11-20(19-9-7-17(29)13-23(19)33-5)26(25(16)22)27(30)21-10-8-18(32-4)14-24(21)34-6/h7-15,27,31H,30H2,1-6H3
InChIKeyPGHMYBQYPUJGAG-UHFFFAOYSA-N
MW462.57 g/mol
LogP6.17
Rot. Bonds6

About (2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine

(2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine (PubChem CID 67391877) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine
PubChem CID67391877
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Name(2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine
SMILESCOc1ccc(C(N)c2c(-c3ccc(F)cc3OC)ccc3c2C(C)=CC(C)(C)N3)c(OC)c1
InChIInChI=1S/C28H31FN2O3/c1-16-15-28(2,3)31-22-12-11-20(19-9-7-17(29)13-23(19)33-5)26(25(16)22)27(30)21-10-8-18(32-4)14-24(21)34-6/h7-15,27,31H,30H2,1-6H3
InChIKeyPGHMYBQYPUJGAG-UHFFFAOYSA-N
XLogP6.17
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine?
The IUPAC name of (2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine (CID 67391877) is (2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine?
The canonical SMILES for (2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine is COc1ccc(C(N)c2c(-c3ccc(F)cc3OC)ccc3c2C(C)=CC(C)(C)N3)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine?
The InChIKey is PGHMYBQYPUJGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-16-15-28(2,3)31-22-12-11-20(19-9-7-17(29)13-23(19)33-5)26(25(16)22)27(30)21-10-8-18(32-4)14-24(21)34-6/h7-15,27,31H,30H2,1-6H3.
What are the key properties of (2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine?
(2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine has a molecular weight of 462.57 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine is sourced from PubChem (CID 67391877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).