6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C16H18BrNO2S — CID 43681742

IUPAC6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1cc(C(C)Nc2cc3c(cc2Br)OCCO3)c(C)s1
InChIInChI=1S/C16H18BrNO2S/c1-9-6-12(11(3)21-9)10(2)18-14-8-16-15(7-13(14)17)19-4-5-20-16/h6-8,10,18H,4-5H2,1-3H3
InChIKeyFFEFPBRHDZVGJG-UHFFFAOYSA-N
MW368.30 g/mol
LogP5.07
Rot. Bonds3

About 6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 43681742) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID43681742
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1cc(C(C)Nc2cc3c(cc2Br)OCCO3)c(C)s1
InChIInChI=1S/C16H18BrNO2S/c1-9-6-12(11(3)21-9)10(2)18-14-8-16-15(7-13(14)17)19-4-5-20-16/h6-8,10,18H,4-5H2,1-3H3
InChIKeyFFEFPBRHDZVGJG-UHFFFAOYSA-N
XLogP5.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.30
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine 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

6-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674452
2,4-dibromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43683002
6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63426677
4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 107787895
2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511592
6-bromo-N-(1-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681820
6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 102613385
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 82801714
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-fluoroaniline
CID 43111824
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 82805024
6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681824
4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
CID 65343083

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 43681742) is 6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is Cc1cc(C(C)Nc2cc3c(cc2Br)OCCO3)c(C)s1.
What is the InChIKey of 6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is FFEFPBRHDZVGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-9-6-12(11(3)21-9)10(2)18-14-8-16-15(7-13(14)17)19-4-5-20-16/h6-8,10,18H,4-5H2,1-3H3.
What are the key properties of 6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 368.30 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 43681742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).