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

C15H16BrN3O2 — CID 102613385

IUPAC6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1nccnc1C(C)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H16BrN3O2/c1-9-15(18-4-3-17-9)10(2)19-12-8-14-13(7-11(12)16)20-5-6-21-14/h3-4,7-8,10,19H,5-6H2,1-2H3
InChIKeyJKRZFOHQIOOXGQ-UHFFFAOYSA-N
MW350.22 g/mol
LogP3.49
Rot. Bonds3

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

6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 102613385) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID102613385
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1nccnc1C(C)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H16BrN3O2/c1-9-15(18-4-3-17-9)10(2)19-12-8-14-13(7-11(12)16)20-5-6-21-14/h3-4,7-8,10,19H,5-6H2,1-2H3
InChIKeyJKRZFOHQIOOXGQ-UHFFFAOYSA-N
XLogP3.49
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681742
N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-5-amine
CID 102613241
6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63426677
6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681824
6-bromo-N-(1-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681820
3-bromo-5-chloro-2-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613331
3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol
CID 43681827
3-bromo-5-chloro-2-ethoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613332
4-fluoro-2-methyl-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613284
3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613235
3-methyl-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613155
2,3-dimethyl-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613140

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 102613385) is 6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is Cc1nccnc1C(C)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is JKRZFOHQIOOXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-9-15(18-4-3-17-9)10(2)19-12-8-14-13(7-11(12)16)20-5-6-21-14/h3-4,7-8,10,19H,5-6H2,1-2H3.
What are the key properties of 6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 350.22 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 102613385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).