1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine

C18H20FNO3 — CID 78789134

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine
SMILESCOc1ccc(CN(C)Cc2ccc3c(c2)OCCO3)cc1F
InChIInChI=1S/C18H20FNO3/c1-20(11-13-3-5-16(21-2)15(19)9-13)12-14-4-6-17-18(10-14)23-8-7-22-17/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyVGDQFFHNSVMMJY-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.24
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine (PubChem CID 78789134) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine
PubChem CID78789134
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine
SMILESCOc1ccc(CN(C)Cc2ccc3c(c2)OCCO3)cc1F
InChIInChI=1S/C18H20FNO3/c1-20(11-13-3-5-16(21-2)15(19)9-13)12-14-4-6-17-18(10-14)23-8-7-22-17/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyVGDQFFHNSVMMJY-UHFFFAOYSA-N
XLogP3.24
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzamide
CID 17447067
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methoxy-N-methylethanamine
CID 47014867
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 54992107
methyl 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoate
CID 115232427
2-amino-3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propan-1-ol
CID 115120667
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 18094312
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)methanamine
CID 155946190
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(2,5-dimethoxyphenyl)acetamide
CID 31379941
2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254550
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114838369
[3-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]oxan-3-yl]methanol
CID 63747607
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 40938536

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine (CID 78789134) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine is COc1ccc(CN(C)Cc2ccc3c(c2)OCCO3)cc1F.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine?
The InChIKey is VGDQFFHNSVMMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-20(11-13-3-5-16(21-2)15(19)9-13)12-14-4-6-17-18(10-14)23-8-7-22-17/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine has a molecular weight of 317.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine is sourced from PubChem (CID 78789134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).