N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine

C19H22BrNO3 — CID 46482680

IUPACN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine
SMILESCOc1ccccc1C(C)N(C)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H22BrNO3/c1-13(15-6-4-5-7-17(15)22-3)21(2)12-14-10-18-19(11-16(14)20)24-9-8-23-18/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeySKQOEYVVKYBTAW-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.42
Rot. Bonds5

About N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine

N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine (PubChem CID 46482680) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine
PubChem CID46482680
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC NameN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine
SMILESCOc1ccccc1C(C)N(C)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H22BrNO3/c1-13(15-6-4-5-7-17(15)22-3)21(2)12-14-10-18-19(11-16(14)20)24-9-8-23-18/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeySKQOEYVVKYBTAW-UHFFFAOYSA-N
XLogP4.42
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine?
The IUPAC name of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine (CID 46482680) is N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine.
What is the SMILES notation for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine?
The canonical SMILES for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine is COc1ccccc1C(C)N(C)Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine?
The InChIKey is SKQOEYVVKYBTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-13(15-6-4-5-7-17(15)22-3)21(2)12-14-10-18-19(11-16(14)20)24-9-8-23-18/h4-7,10-11,13H,8-9,12H2,1-3H3.
What are the key properties of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine?
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine has a molecular weight of 392.29 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 46482680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).