N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine

C22H27F2NO4 — CID 43818450

IUPACN-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CN(Cc2cc(F)ccc2F)CC2CCCO2)c(OC)c1OC
InChIInChI=1S/C22H27F2NO4/c1-26-20-9-6-15(21(27-2)22(20)28-3)12-25(14-18-5-4-10-29-18)13-16-11-17(23)7-8-19(16)24/h6-9,11,18H,4-5,10,12-14H2,1-3H3
InChIKeyJYTWUMMOHFPGRN-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.17
Rot. Bonds9

About N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine

N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine (PubChem CID 43818450) has the molecular formula C22H27F2NO4 and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
PubChem CID43818450
Molecular FormulaC22H27F2NO4
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC NameN-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CN(Cc2cc(F)ccc2F)CC2CCCO2)c(OC)c1OC
InChIInChI=1S/C22H27F2NO4/c1-26-20-9-6-15(21(27-2)22(20)28-3)12-25(14-18-5-4-10-29-18)13-16-11-17(23)7-8-19(16)24/h6-9,11,18H,4-5,10,12-14H2,1-3H3
InChIKeyJYTWUMMOHFPGRN-UHFFFAOYSA-N
XLogP4.17
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818433
N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 46954458
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 43818512
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818449
N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 51497034
N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962825
5-[[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenol
CID 51497042
2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-4-fluoroaniline
CID 61433507
5-[[(3-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-2-methoxyphenol
CID 43818526
N-[(2,3-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818394
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46954450
N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646762

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine (CID 43818450) is N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine is COc1ccc(CN(Cc2cc(F)ccc2F)CC2CCCO2)c(OC)c1OC.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The InChIKey is JYTWUMMOHFPGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO4/c1-26-20-9-6-15(21(27-2)22(20)28-3)12-25(14-18-5-4-10-29-18)13-16-11-17(23)7-8-19(16)24/h6-9,11,18H,4-5,10,12-14H2,1-3H3.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine has a molecular weight of 407.46 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 43818450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).