[2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol

C17H18FNO4 — CID 47627014

IUPAC[2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol
SMILESCOc1cc(CNCc2ccc(CO)c(F)c2)cc2c1OCO2
InChIInChI=1S/C17H18FNO4/c1-21-15-5-12(6-16-17(15)23-10-22-16)8-19-7-11-2-3-13(9-20)14(18)4-11/h2-6,19-20H,7-10H2,1H3
InChIKeyLSQTXQASEPWDNV-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.35
Rot. Bonds6

About [2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol

[2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol (PubChem CID 47627014) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is [2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol
PubChem CID47627014
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name[2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol
SMILESCOc1cc(CNCc2ccc(CO)c(F)c2)cc2c1OCO2
InChIInChI=1S/C17H18FNO4/c1-21-15-5-12(6-16-17(15)23-10-22-16)8-19-7-11-2-3-13(9-20)14(18)4-11/h2-6,19-20H,7-10H2,1H3
InChIKeyLSQTXQASEPWDNV-UHFFFAOYSA-N
XLogP2.35
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
(1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 95294761
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60615872
5-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-N,N-dimethylpyridin-2-amine;hydrochloride
CID 56808745
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115745067
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine
CID 103528019
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106124710
3-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]pentan-1-ol
CID 115689768

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol?
The IUPAC name of [2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol (CID 47627014) is [2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol.
What is the SMILES notation for [2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol?
The canonical SMILES for [2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol is COc1cc(CNCc2ccc(CO)c(F)c2)cc2c1OCO2.
What is the InChIKey of [2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol?
The InChIKey is LSQTXQASEPWDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-21-15-5-12(6-16-17(15)23-10-22-16)8-19-7-11-2-3-13(9-20)14(18)4-11/h2-6,19-20H,7-10H2,1H3.
What are the key properties of [2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol?
[2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol has a molecular weight of 319.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol is sourced from PubChem (CID 47627014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).