N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline

C16H16FNO3 — CID 61036848

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline
SMILESCOc1cc(F)ccc1NCc1cccc2c1OCCO2
InChIInChI=1S/C16H16FNO3/c1-19-15-9-12(17)5-6-13(15)18-10-11-3-2-4-14-16(11)21-8-7-20-14/h2-6,9,18H,7-8,10H2,1H3
InChIKeyIDTJQKXQPSRHSV-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.22
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline (PubChem CID 61036848) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline
PubChem CID61036848
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline
SMILESCOc1cc(F)ccc1NCc1cccc2c1OCCO2
InChIInChI=1S/C16H16FNO3/c1-19-15-9-12(17)5-6-13(15)18-10-11-3-2-4-14-16(11)21-8-7-20-14/h2-6,9,18H,7-8,10H2,1H3
InChIKeyIDTJQKXQPSRHSV-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583856
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline
CID 107632697
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
CID 43583399
2-[(4-fluoro-2-methoxyanilino)methyl]phenol
CID 54968351
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-fluoro-4-methylaniline
CID 43583784
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline
CID 43583395
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-5-fluorobenzonitrile
CID 133385586
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494
4-fluoro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 55591594
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 43583718
(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol
CID 95579602

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline (CID 61036848) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline is COc1cc(F)ccc1NCc1cccc2c1OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline?
The InChIKey is IDTJQKXQPSRHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-19-15-9-12(17)5-6-13(15)18-10-11-3-2-4-14-16(11)21-8-7-20-14/h2-6,9,18H,7-8,10H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline has a molecular weight of 289.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline is sourced from PubChem (CID 61036848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).