N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine

C15H16BrNO2S — CID 105010722

IUPACN-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCO2)c1cscc1Br
InChIInChI=1S/C15H16BrNO2S/c1-2-17-15(11-8-20-9-12(11)16)10-3-4-13-14(7-10)19-6-5-18-13/h3-4,7-9,15,17H,2,5-6H2,1H3
InChIKeyZBIRBHHLKYDBAV-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.98
Rot. Bonds4

About N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine

N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine (PubChem CID 105010722) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
PubChem CID105010722
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC NameN-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCO2)c1cscc1Br
InChIInChI=1S/C15H16BrNO2S/c1-2-17-15(11-8-20-9-12(11)16)10-3-4-13-14(7-10)19-6-5-18-13/h3-4,7-9,15,17H,2,5-6H2,1H3
InChIKeyZBIRBHHLKYDBAV-UHFFFAOYSA-N
XLogP3.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine
CID 105010416
1-(4-bromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 105010417
N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine
CID 82810486
N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine
CID 81491587
N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 79977080
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine
CID 115827350
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107960779
N-[(4-bromothiophen-3-yl)-(3-methoxy-4-methylphenyl)methyl]ethanamine
CID 105010666
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 102803457
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79691117
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 105141141

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine (CID 105010722) is N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine is CCNC(c1ccc2c(c1)OCCO2)c1cscc1Br.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
The InChIKey is ZBIRBHHLKYDBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-2-17-15(11-8-20-9-12(11)16)10-3-4-13-14(7-10)19-6-5-18-13/h3-4,7-9,15,17H,2,5-6H2,1H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine has a molecular weight of 354.27 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine is sourced from PubChem (CID 105010722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).