N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine

C21H24FNO4 — CID 46962825

IUPACN-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCOc1cc2c(cc1CN(Cc1ccc(F)cc1)CC1CCCO1)OCO2
InChIInChI=1S/C21H24FNO4/c1-24-19-10-21-20(26-14-27-21)9-16(19)12-23(13-18-3-2-8-25-18)11-15-4-6-17(22)7-5-15/h4-7,9-10,18H,2-3,8,11-14H2,1H3
InChIKeyBXWUSMNZICOWLG-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.74
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine

N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 46962825) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID46962825
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCOc1cc2c(cc1CN(Cc1ccc(F)cc1)CC1CCCO1)OCO2
InChIInChI=1S/C21H24FNO4/c1-24-19-10-21-20(26-14-27-21)9-16(19)12-23(13-18-3-2-8-25-18)11-15-4-6-17(22)7-5-15/h4-7,9-10,18H,2-3,8,11-14H2,1H3
InChIKeyBXWUSMNZICOWLG-UHFFFAOYSA-N
XLogP3.74
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818433
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 43818512
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 77086337
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 99932972
5-[[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenol
CID 51497042
N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 91769778
N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818450
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51497422
2-methoxy-5-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818704
N-benzyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818419
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine (CID 46962825) is N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine is COc1cc2c(cc1CN(Cc1ccc(F)cc1)CC1CCCO1)OCO2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is BXWUSMNZICOWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-24-19-10-21-20(26-14-27-21)9-16(19)12-23(13-18-3-2-8-25-18)11-15-4-6-17(22)7-5-15/h4-7,9-10,18H,2-3,8,11-14H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 373.42 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 46962825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).