N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline

C16H16FNO3 — CID 114838369

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NCc2ccc3c(c2)OCCO3)ccc1F
InChIInChI=1S/C16H16FNO3/c1-19-15-9-12(3-4-13(15)17)18-10-11-2-5-14-16(8-11)21-7-6-20-14/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyXUOPVYFBGLLNDD-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.22
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline (PubChem CID 114838369) 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-6-ylmethyl)-4-fluoro-3-methoxyaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline
PubChem CID114838369
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NCc2ccc3c(c2)OCCO3)ccc1F
InChIInChI=1S/C16H16FNO3/c1-19-15-9-12(3-4-13(15)17)18-10-11-2-5-14-16(8-11)21-7-6-20-14/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyXUOPVYFBGLLNDD-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

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
CID 28617768
N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838318
2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
CID 106700567
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-iodoaniline
CID 28975647
4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline
CID 60792939
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-difluoroaniline
CID 28614019
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-methoxyaniline
CID 107265964
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline
CID 43555257
N-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732631
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine
CID 78789134
4-[(4-fluoro-3-methoxyanilino)methyl]-N-methylbenzamide
CID 114838796
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979677

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline (CID 114838369) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline is COc1cc(NCc2ccc3c(c2)OCCO3)ccc1F.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline?
The InChIKey is XUOPVYFBGLLNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-19-15-9-12(3-4-13(15)17)18-10-11-2-5-14-16(8-11)21-7-6-20-14/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-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-6-ylmethyl)-4-fluoro-3-methoxyaniline is sourced from PubChem (CID 114838369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).