2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol

C16H16FNO3 — CID 115950991

IUPAC2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol
SMILESOc1c(F)cccc1CNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16FNO3/c17-13-3-1-2-12(16(13)19)10-18-9-11-4-5-14-15(8-11)21-7-6-20-14/h1-5,8,18-19H,6-7,9-10H2
InChIKeyGIUHUYLABDNDIR-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.59
Rot. Bonds4

About 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol

2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol (PubChem CID 115950991) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol
PubChem CID115950991
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol
SMILESOc1c(F)cccc1CNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16FNO3/c17-13-3-1-2-12(16(13)19)10-18-9-11-4-5-14-15(8-11)21-7-6-20-14/h1-5,8,18-19H,6-7,9-10H2
InChIKeyGIUHUYLABDNDIR-UHFFFAOYSA-N
XLogP2.59
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 28617291
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine
CID 28643591
2-[[(4-ethylphenyl)methylamino]methyl]-6-fluorophenol
CID 103948313
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208300
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine
CID 4718013
[4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride
CID 47626823
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-naphthalen-2-ylmethanamine
CID 134033259
1-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]methanamine
CID 9115190
4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 112606585
2-fluoro-6-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenol
CID 112606725
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol?
The IUPAC name of 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol (CID 115950991) is 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol.
What is the SMILES notation for 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol?
The canonical SMILES for 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol is Oc1c(F)cccc1CNCc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol?
The InChIKey is GIUHUYLABDNDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c17-13-3-1-2-12(16(13)19)10-18-9-11-4-5-14-15(8-11)21-7-6-20-14/h1-5,8,18-19H,6-7,9-10H2.
What are the key properties of 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol?
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol has a molecular weight of 289.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol is sourced from PubChem (CID 115950991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).