1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine

C16H16FNO3 — CID 43284922

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1cc(F)ccc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16FNO3/c1-10(18-2)13-7-11(17)3-5-14(13)21-12-4-6-15-16(8-12)20-9-19-15/h3-8,10,18H,9H2,1-2H3
InChIKeyNNPNGTIJJZDEEV-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.63
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine

1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine (PubChem CID 43284922) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine
PubChem CID43284922
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1cc(F)ccc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16FNO3/c1-10(18-2)13-7-11(17)3-5-14(13)21-12-4-6-15-16(8-12)20-9-19-15/h3-8,10,18H,9H2,1-2H3
InChIKeyNNPNGTIJJZDEEV-UHFFFAOYSA-N
XLogP3.63
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]-N-methylethanamine
CID 107169524
[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine
CID 43314084
1-[2-(4-chloro-3,5-dimethylphenoxy)-5-fluorophenyl]-N-methylethanamine
CID 43286017
1-[2-(1,3-benzodioxol-5-yloxy)-6-fluorophenyl]ethanamine
CID 43188982
1-[2-(1,3-benzodioxol-5-yloxy)phenyl]-N-methylmethanamine
CID 43282413
N-[[2-(1,3-benzodioxol-5-yloxy)phenyl]methyl]propan-2-amine
CID 43282411
1-[2-(4-chloro-2,6-dimethylphenoxy)-5-fluorophenyl]-N-methylethanamine
CID 43285261
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-[5-fluoro-2-(4-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 43285523
4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile
CID 82955138
(1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine
CID 78937691
3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile
CID 107665492

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine (CID 43284922) is 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine is CNC(C)c1cc(F)ccc1Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine?
The InChIKey is NNPNGTIJJZDEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10(18-2)13-7-11(17)3-5-14(13)21-12-4-6-15-16(8-12)20-9-19-15/h3-8,10,18H,9H2,1-2H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine?
1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine has a molecular weight of 289.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine is sourced from PubChem (CID 43284922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).