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

C30H35FN2O — CID 67391268

IUPAC(2-tert-butylphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine
SMILESCOc1cc(F)ccc1-c1ccc2c(c1C(N)c1ccccc1C(C)(C)C)C(C)=CC(C)(C)N2
InChIInChI=1S/C30H35FN2O/c1-18-17-30(5,6)33-24-15-14-21(20-13-12-19(31)16-25(20)34-7)27(26(18)24)28(32)22-10-8-9-11-23(22)29(2,3)4/h8-17,28,33H,32H2,1-7H3
InChIKeyUKXRGMUJLQJMFY-UHFFFAOYSA-N
MW458.62 g/mol
LogP7.45
Rot. Bonds4

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

(2-tert-butylphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine (PubChem CID 67391268) has the molecular formula C30H35FN2O and a molecular weight of 458.62 g/mol. Its IUPAC name is (2-tert-butylphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine.

Molecular Properties

Compound Name(2-tert-butylphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine
PubChem CID67391268
Molecular FormulaC30H35FN2O
Molecular Weight458.62 g/mol
Exact Mass458.27
IUPAC Name(2-tert-butylphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine
SMILESCOc1cc(F)ccc1-c1ccc2c(c1C(N)c1ccccc1C(C)(C)C)C(C)=CC(C)(C)N2
InChIInChI=1S/C30H35FN2O/c1-18-17-30(5,6)33-24-15-14-21(20-13-12-19(31)16-25(20)34-7)27(26(18)24)28(32)22-10-8-9-11-23(22)29(2,3)4/h8-17,28,33H,32H2,1-7H3
InChIKeyUKXRGMUJLQJMFY-UHFFFAOYSA-N
XLogP7.45
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dimethoxyphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine
CID 67391877
[4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate
CID 66989987
[4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate
CID 67158672
[4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate
CID 87227078
6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methylphenoxy)methyl]-1H-quinoline
CID 16660318
[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]-pyridin-4-ylmethyl] formate
CID 87388433
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 2-(2-hydroxyphenyl)acetate
CID 58027145
5-[(3,5-difluorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 58026764
6-(4-fluoro-2-methoxyphenyl)-5-[(4-fluorophenoxy)methyl]-2,2,4-trimethyl-1H-quinoline;6-(4-fluoro-2-methoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline
CID 160908784
6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-propylphenoxy)methyl]-1H-quinoline
CID 58026975
[4-[5-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] prop-2-enoate
CID 69039583
N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline
CID 58027196

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine?
The IUPAC name of (2-tert-butylphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine (CID 67391268) is (2-tert-butylphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine.
What is the SMILES notation for (2-tert-butylphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine?
The canonical SMILES for (2-tert-butylphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine is COc1cc(F)ccc1-c1ccc2c(c1C(N)c1ccccc1C(C)(C)C)C(C)=CC(C)(C)N2.
What is the InChIKey of (2-tert-butylphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine?
The InChIKey is UKXRGMUJLQJMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O/c1-18-17-30(5,6)33-24-15-14-21(20-13-12-19(31)16-25(20)34-7)27(26(18)24)28(32)22-10-8-9-11-23(22)29(2,3)4/h8-17,28,33H,32H2,1-7H3.
What are the key properties of (2-tert-butylphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine?
(2-tert-butylphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine has a molecular weight of 458.62 g/mol, XLogP of 7.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl)-[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methanamine is sourced from PubChem (CID 67391268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).