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

C22H28FNO4 — CID 43818433

IUPACN-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)CC2CCCO2)c(OC)c1OC
InChIInChI=1S/C22H28FNO4/c1-25-20-11-8-17(21(26-2)22(20)27-3)14-24(15-19-5-4-12-28-19)13-16-6-9-18(23)10-7-16/h6-11,19H,4-5,12-15H2,1-3H3
InChIKeyFXLQMCNHJISRDB-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.03
Rot. Bonds9

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

N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine (PubChem CID 43818433) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
PubChem CID43818433
Molecular FormulaC22H28FNO4
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC NameN-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)CC2CCCO2)c(OC)c1OC
InChIInChI=1S/C22H28FNO4/c1-25-20-11-8-17(21(26-2)22(20)27-3)14-24(15-19-5-4-12-28-19)13-16-6-9-18(23)10-7-16/h6-11,19H,4-5,12-15H2,1-3H3
InChIKeyFXLQMCNHJISRDB-UHFFFAOYSA-N
XLogP4.03
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818450
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 43818512
N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962825
N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 46954458
5-[[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenol
CID 51497042
N-[(3-methyl-1H-indol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 51497034
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818449
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
5-[[(3-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-2-methoxyphenol
CID 43818526
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497058
2-methoxy-5-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818704

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine (CID 43818433) is N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine is COc1ccc(CN(Cc2ccc(F)cc2)CC2CCCO2)c(OC)c1OC.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The InChIKey is FXLQMCNHJISRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4/c1-25-20-11-8-17(21(26-2)22(20)27-3)14-24(15-19-5-4-12-28-19)13-16-6-9-18(23)10-7-16/h6-11,19H,4-5,12-15H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine has a molecular weight of 389.47 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 43818433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).