N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride

C18H20ClF2NO4 — CID 47008140

IUPACN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride
SMILESCOc1cccc(CNCC2COc3ccccc3O2)c1OC(F)F.Cl
InChIInChI=1S/C18H19F2NO4.ClH/c1-22-16-8-4-5-12(17(16)25-18(19)20)9-21-10-13-11-23-14-6-2-3-7-15(14)24-13;/h2-8,13,18,21H,9-11H2,1H3;1H
InChIKeyLWARGOGDJMKMGS-UHFFFAOYSA-N
MW387.81 g/mol
LogP3.65
Rot. Bonds7

About N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride

N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride (PubChem CID 47008140) has the molecular formula C18H20ClF2NO4 and a molecular weight of 387.81 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride
PubChem CID47008140
Molecular FormulaC18H20ClF2NO4
Molecular Weight387.81 g/mol
Exact Mass387.10
IUPAC NameN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride
SMILESCOc1cccc(CNCC2COc3ccccc3O2)c1OC(F)F.Cl
InChIInChI=1S/C18H19F2NO4.ClH/c1-22-16-8-4-5-12(17(16)25-18(19)20)9-21-10-13-11-23-14-6-2-3-7-15(14)24-13;/h2-8,13,18,21H,9-11H2,1H3;1H
InChIKeyLWARGOGDJMKMGS-UHFFFAOYSA-N
XLogP3.65
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.81
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351720
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethoxyphenyl)methyl]methanamine
CID 78804473
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 32555469
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
1-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43406346
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,4-trimethoxybenzamide
CID 3143895
2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride
CID 71533073
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)butanamide
CID 100581212
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115761415
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-ethoxyethanamine
CID 43627884
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 78883616
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride?
The IUPAC name of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride (CID 47008140) is N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride?
The canonical SMILES for N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride is COc1cccc(CNCC2COc3ccccc3O2)c1OC(F)F.Cl.
What is the InChIKey of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride?
The InChIKey is LWARGOGDJMKMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO4.ClH/c1-22-16-8-4-5-12(17(16)25-18(19)20)9-21-10-13-11-23-14-6-2-3-7-15(14)24-13;/h2-8,13,18,21H,9-11H2,1H3;1H.
What are the key properties of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride?
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride has a molecular weight of 387.81 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride is sourced from PubChem (CID 47008140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).