2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol

C19H22FNO3 — CID 99701469

IUPAC2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol
SMILESCC[C@H](NCCc1cc(F)cc2c1OCOC2)c1ccccc1O
InChIInChI=1S/C19H22FNO3/c1-2-17(16-5-3-4-6-18(16)22)21-8-7-13-9-15(20)10-14-11-23-12-24-19(13)14/h3-6,9-10,17,21-22H,2,7-8,11-12H2,1H3/t17-/m0/s1
InChIKeyRISINNULPSCKHI-KRWDZBQOSA-N
MW331.39 g/mol
LogP3.68
Rot. Bonds6

About 2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol

2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol (PubChem CID 99701469) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol.

Molecular Properties

Compound Name2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol
PubChem CID99701469
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol
SMILESCC[C@H](NCCc1cc(F)cc2c1OCOC2)c1ccccc1O
InChIInChI=1S/C19H22FNO3/c1-2-17(16-5-3-4-6-18(16)22)21-8-7-13-9-15(20)10-14-11-23-12-24-19(13)14/h3-6,9-10,17,21-22H,2,7-8,11-12H2,1H3/t17-/m0/s1
InChIKeyRISINNULPSCKHI-KRWDZBQOSA-N
XLogP3.68
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.68
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-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea
CID 87037058
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199169
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111198623
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 86865764
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258497
N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide
CID 55842902
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111165703
1-(3-ethoxypropyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111223147
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900678
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263513
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326167

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol?
The IUPAC name of 2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol (CID 99701469) is 2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol.
What is the SMILES notation for 2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol?
The canonical SMILES for 2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol is CC[C@H](NCCc1cc(F)cc2c1OCOC2)c1ccccc1O.
What is the InChIKey of 2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol?
The InChIKey is RISINNULPSCKHI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22FNO3/c1-2-17(16-5-3-4-6-18(16)22)21-8-7-13-9-15(20)10-14-11-23-12-24-19(13)14/h3-6,9-10,17,21-22H,2,7-8,11-12H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol?
2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol has a molecular weight of 331.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol is sourced from PubChem (CID 99701469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).