[2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine

C24H24FNO3 — CID 155426278

IUPAC[2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine
SMILESCOc1cc(-c2cccc(-c3ccc4c(c3C)OCCO4)c2C)cc(F)c1CN
InChIInChI=1S/C24H24FNO3/c1-14-17(16-11-21(25)20(13-26)23(12-16)27-3)5-4-6-18(14)19-7-8-22-24(15(19)2)29-10-9-28-22/h4-8,11-12H,9-10,13,26H2,1-3H3
InChIKeyVPHSBQWEQQRJNO-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.02
Rot. Bonds4

About [2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine

[2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine (PubChem CID 155426278) has the molecular formula C24H24FNO3 and a molecular weight of 393.46 g/mol. Its IUPAC name is [2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine
PubChem CID155426278
Molecular FormulaC24H24FNO3
Molecular Weight393.46 g/mol
Exact Mass393.17
IUPAC Name[2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine
SMILESCOc1cc(-c2cccc(-c3ccc4c(c3C)OCCO4)c2C)cc(F)c1CN
InChIInChI=1S/C24H24FNO3/c1-14-17(16-11-21(25)20(13-26)23(12-16)27-3)5-4-6-18(14)19-7-8-22-24(15(19)2)29-10-9-28-22/h4-8,11-12H,9-10,13,26H2,1-3H3
InChIKeyVPHSBQWEQQRJNO-UHFFFAOYSA-N
XLogP5.02
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine?
The IUPAC name of [2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine (CID 155426278) is [2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine.
What is the SMILES notation for [2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine?
The canonical SMILES for [2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine is COc1cc(-c2cccc(-c3ccc4c(c3C)OCCO4)c2C)cc(F)c1CN.
What is the InChIKey of [2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine?
The InChIKey is VPHSBQWEQQRJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO3/c1-14-17(16-11-21(25)20(13-26)23(12-16)27-3)5-4-6-18(14)19-7-8-22-24(15(19)2)29-10-9-28-22/h4-8,11-12H,9-10,13,26H2,1-3H3.
What are the key properties of [2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine?
[2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine has a molecular weight of 393.46 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-methoxy-4-[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanamine is sourced from PubChem (CID 155426278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).