1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine

C16H15F2NO2 — CID 43689420

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine
SMILESCC(NCc1cc(F)ccc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15F2NO2/c1-10(11-2-5-15-16(7-11)21-9-20-15)19-8-12-6-13(17)3-4-14(12)18/h2-7,10,19H,8-9H2,1H3
InChIKeyFSIBZGJVIWSQNE-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.54
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine

1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine (PubChem CID 43689420) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine
PubChem CID43689420
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine
SMILESCC(NCc1cc(F)ccc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15F2NO2/c1-10(11-2-5-15-16(7-11)21-9-20-15)19-8-12-6-13(17)3-4-14(12)18/h2-7,10,19H,8-9H2,1H3
InChIKeyFSIBZGJVIWSQNE-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43680952
1-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 43689423
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226050
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
(1S)-1-(3-bromophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 81381728
N-[(2,5-difluorophenyl)methyl]-1-(4-propylphenyl)ethanamine
CID 62048772
1-(2,5-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43674183
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-fluoro-2-methylaniline
CID 43195454
6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81349985
2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol
CID 115904662
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine (CID 43689420) is 1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine is CC(NCc1cc(F)ccc1F)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine?
The InChIKey is FSIBZGJVIWSQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-10(11-2-5-15-16(7-11)21-9-20-15)19-8-12-6-13(17)3-4-14(12)18/h2-7,10,19H,8-9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine?
1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine has a molecular weight of 291.30 g/mol, XLogP of 3.54, 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)-N-[(2,5-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 43689420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).