1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine

C16H16FNO2 — CID 61064519

IUPAC1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16FNO2/c1-18-14(8-11-3-2-4-13(17)7-11)12-5-6-15-16(9-12)20-10-19-15/h2-7,9,14,18H,8,10H2,1H3
InChIKeyJXLYAZRACKITGJ-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.06
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine

1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine (PubChem CID 61064519) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine
PubChem CID61064519
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16FNO2/c1-18-14(8-11-3-2-4-13(17)7-11)12-5-6-15-16(9-12)20-10-19-15/h2-7,9,14,18H,8,10H2,1H3
InChIKeyJXLYAZRACKITGJ-UHFFFAOYSA-N
XLogP3.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064188
2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine
CID 82140472
1-(3,4-dimethylphenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 43480184
1-(3-fluoro-4-methylphenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 60818353
1-(3-chloro-4-iodophenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 103214634
N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine
CID 115916645
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)ethanol
CID 61088048
2-(3-fluorophenyl)-1-(4-methoxy-3-methylphenyl)-N-methylethanamine
CID 43487445
2-(3-fluorophenyl)-1-(3-methoxy-4-methylphenyl)-N-methylethanamine
CID 61066475
1-[3-(difluoromethoxy)phenyl]-2-(3-fluorophenyl)-N-methylethanamine
CID 61065406

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine (CID 61064519) is 1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine is CNC(Cc1cccc(F)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine?
The InChIKey is JXLYAZRACKITGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-18-14(8-11-3-2-4-13(17)7-11)12-5-6-15-16(9-12)20-10-19-15/h2-7,9,14,18H,8,10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine?
1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine has a molecular weight of 273.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 61064519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).