2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol

C16H16FNO3 — CID 63068178

IUPAC2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol
SMILESCC(NCc1cccc2c1OCO2)c1ccc(F)cc1O
InChIInChI=1S/C16H16FNO3/c1-10(13-6-5-12(17)7-14(13)19)18-8-11-3-2-4-15-16(11)21-9-20-15/h2-7,10,18-19H,8-9H2,1H3
InChIKeyFSMHGLBERCKHSD-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.11
Rot. Bonds4

About 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol

2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol (PubChem CID 63068178) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol
PubChem CID63068178
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol
SMILESCC(NCc1cccc2c1OCO2)c1ccc(F)cc1O
InChIInChI=1S/C16H16FNO3/c1-10(13-6-5-12(17)7-14(13)19)18-8-11-3-2-4-15-16(11)21-9-20-15/h2-7,10,18-19H,8-9H2,1H3
InChIKeyFSMHGLBERCKHSD-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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

2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol
CID 61212273
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81364742
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 43583627
2-[1-[(2-chlorophenyl)methylamino]ethyl]-5-fluorophenol
CID 63065290
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 43583718
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine
CID 114871455
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine
CID 94152295
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 43612771
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol (CID 63068178) is 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol is CC(NCc1cccc2c1OCO2)c1ccc(F)cc1O.
What is the InChIKey of 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol?
The InChIKey is FSMHGLBERCKHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10(13-6-5-12(17)7-14(13)19)18-8-11-3-2-4-15-16(11)21-9-20-15/h2-7,10,18-19H,8-9H2,1H3.
What are the key properties of 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol?
2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol has a molecular weight of 289.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol is sourced from PubChem (CID 63068178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).