(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine

C15H16BrNO2S — CID 65237078

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine
SMILESCc1cc(C(N)c2cc3c(cc2Br)OCCO3)sc1C
InChIInChI=1S/C15H16BrNO2S/c1-8-5-14(20-9(8)2)15(17)10-6-12-13(7-11(10)16)19-4-3-18-12/h5-7,15H,3-4,17H2,1-2H3
InChIKeyRYFIUSKBTLBKMC-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.95
Rot. Bonds2

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine (PubChem CID 65237078) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine
PubChem CID65237078
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine
SMILESCc1cc(C(N)c2cc3c(cc2Br)OCCO3)sc1C
InChIInChI=1S/C15H16BrNO2S/c1-8-5-14(20-9(8)2)15(17)10-6-12-13(7-11(10)16)19-4-3-18-12/h5-7,15H,3-4,17H2,1-2H3
InChIKeyRYFIUSKBTLBKMC-UHFFFAOYSA-N
XLogP3.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine (CID 65237078) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine is Cc1cc(C(N)c2cc3c(cc2Br)OCCO3)sc1C.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine?
The InChIKey is RYFIUSKBTLBKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-8-5-14(20-9(8)2)15(17)10-6-12-13(7-11(10)16)19-4-3-18-12/h5-7,15H,3-4,17H2,1-2H3.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine has a molecular weight of 354.27 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine is sourced from PubChem (CID 65237078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).