N-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine

C23H22F3NO3 — CID 141030182

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine
SMILESCOc1ccc(CNCc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1OC
InChIInChI=1S/C23H22F3NO3/c1-28-21-10-9-17(12-22(21)29-2)15-27-14-16-5-3-7-19(11-16)30-20-8-4-6-18(13-20)23(24,25)26/h3-13,27H,14-15H2,1-2H3
InChIKeyAYOGSJDBYJNJKN-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.80
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine

N-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine (PubChem CID 141030182) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine
PubChem CID141030182
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine
SMILESCOc1ccc(CNCc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1OC
InChIInChI=1S/C23H22F3NO3/c1-28-21-10-9-17(12-22(21)29-2)15-27-14-16-5-3-7-19(11-16)30-20-8-4-6-18(13-20)23(24,25)26/h3-13,27H,14-15H2,1-2H3
InChIKeyAYOGSJDBYJNJKN-UHFFFAOYSA-N
XLogP5.80
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4'-O-Methylnorbelladine
CID 253994
(S)-6,7-Dimethoxy-1-(4-(trifluoromethyl)phenethyl)-1,2,3,4-tetrahydroisoquinoline
CID 44133419
6,7-Diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3519554
1-(2H-1,3-Benzodioxol-5-yl)-N-((4-methylphenyl)methyl)methanamine
CID 2055175
4-((Benzylamino)methyl)-2-methoxyphenol
CID 420719
3,4-Bis(benzyloxy)phenethylamine hydrochloride
CID 423869
N-[3-(benzyloxy)-4-methoxybenzyl]-2-(2-methoxyphenyl)ethanamine
CID 2169010
N-(3,3,-Diphenylpropyl)-N'-[1-R-(2 3,4-bis-butoxyphenyl)-ethyl]-propylenediamine
CID 5496861
Pbmc
CID 73352623
2-(4-fluorophenyl)-~{N}-[(4-phenoxyphenyl)methyl]ethanamine
CID 138756786
(2E,4E,6E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-7-[4-(trifluoromethyl)phenyl]hepta-2,4,6-trien-1-amine;hydrochloride
CID 145991707
(2E,4E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-amine;hydrochloride
CID 145993184

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine (CID 141030182) is N-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine is COc1ccc(CNCc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine?
The InChIKey is AYOGSJDBYJNJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-28-21-10-9-17(12-22(21)29-2)15-27-14-16-5-3-7-19(11-16)30-20-8-4-6-18(13-20)23(24,25)26/h3-13,27H,14-15H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine?
N-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine has a molecular weight of 417.43 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine is sourced from PubChem (CID 141030182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).