[4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride

C17H19ClFNO3 — CID 47626823

IUPAC[4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride
SMILESCl.OCc1ccc(CNCc2cccc3c2OCCO3)cc1F
InChIInChI=1S/C17H18FNO3.ClH/c18-15-8-12(4-5-14(15)11-20)9-19-10-13-2-1-3-16-17(13)22-7-6-21-16;/h1-5,8,19-20H,6-7,9-11H2;1H
InChIKeyJRSZQVCJKXGVPU-UHFFFAOYSA-N
MW339.79 g/mol
LogP2.80
Rot. Bonds5

About [4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride

[4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride (PubChem CID 47626823) has the molecular formula C17H19ClFNO3 and a molecular weight of 339.79 g/mol. Its IUPAC name is [4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride.

Molecular Properties

Compound Name[4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride
PubChem CID47626823
Molecular FormulaC17H19ClFNO3
Molecular Weight339.79 g/mol
Exact Mass339.10
IUPAC Name[4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride
SMILESCl.OCc1ccc(CNCc2cccc3c2OCCO3)cc1F
InChIInChI=1S/C17H18FNO3.ClH/c18-15-8-12(4-5-14(15)11-20)9-19-10-13-2-1-3-16-17(13)22-7-6-21-16;/h1-5,8,19-20H,6-7,9-11H2;1H
InChIKeyJRSZQVCJKXGVPU-UHFFFAOYSA-N
XLogP2.80
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol
CID 115603263
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol
CID 115950991
(1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol
CID 95299073
3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid
CID 120509959
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 28617291
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
2-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 103845516
[2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol
CID 47627014
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline
CID 43583395
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 43217071

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride?
The IUPAC name of [4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride (CID 47626823) is [4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride.
What is the SMILES notation for [4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride?
The canonical SMILES for [4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride is Cl.OCc1ccc(CNCc2cccc3c2OCCO3)cc1F.
What is the InChIKey of [4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride?
The InChIKey is JRSZQVCJKXGVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3.ClH/c18-15-8-12(4-5-14(15)11-20)9-19-10-13-2-1-3-16-17(13)22-7-6-21-16;/h1-5,8,19-20H,6-7,9-11H2;1H.
What are the key properties of [4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride?
[4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride has a molecular weight of 339.79 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride is sourced from PubChem (CID 47626823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).