1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine

C24H23BrFNO4 — CID 66533150

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
SMILESCCOc1cc(CNCc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C24H23BrFNO4/c1-2-28-23-10-18(13-27-12-16-7-8-21-22(9-16)31-15-30-21)19(25)11-24(23)29-14-17-5-3-4-6-20(17)26/h3-11,27H,2,12-15H2,1H3
InChIKeyYWBFJZWATUQGBX-UHFFFAOYSA-N
MW488.35 g/mol
LogP5.58
Rot. Bonds9

About 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine (PubChem CID 66533150) has the molecular formula C24H23BrFNO4 and a molecular weight of 488.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
PubChem CID66533150
Molecular FormulaC24H23BrFNO4
Molecular Weight488.35 g/mol
Exact Mass487.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
SMILESCCOc1cc(CNCc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C24H23BrFNO4/c1-2-28-23-10-18(13-27-12-16-7-8-21-22(9-16)31-15-30-21)19(25)11-24(23)29-14-17-5-3-4-6-20(17)26/h3-11,27H,2,12-15H2,1H3
InChIKeyYWBFJZWATUQGBX-UHFFFAOYSA-N
XLogP5.58
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.35
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine
CID 66534334
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66534663
2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid
CID 66533045
N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537888
1-(1,3-benzodioxol-5-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]methanamine
CID 66531218
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66541854
5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 66533162
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66533142
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66541868
1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17291869
1-(1,3-benzodioxol-5-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine
CID 4718020
1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride
CID 17212477

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine (CID 66533150) is 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine is CCOc1cc(CNCc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccccc1F.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine?
The InChIKey is YWBFJZWATUQGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFNO4/c1-2-28-23-10-18(13-27-12-16-7-8-21-22(9-16)31-15-30-21)19(25)11-24(23)29-14-17-5-3-4-6-20(17)26/h3-11,27H,2,12-15H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine has a molecular weight of 488.35 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine is sourced from PubChem (CID 66533150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).