1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine

C14H15BrN2O2S — CID 61331525

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine
SMILESCNC(c1cc(Br)c2c(c1)OCCO2)c1nc(C)cs1
InChIInChI=1S/C14H15BrN2O2S/c1-8-7-20-14(17-8)12(16-2)9-5-10(15)13-11(6-9)18-3-4-19-13/h5-7,12,16H,3-4H2,1-2H3
InChIKeyGKNGOJZHPDDSEN-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.29
Rot. Bonds3

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine (PubChem CID 61331525) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine
PubChem CID61331525
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine
SMILESCNC(c1cc(Br)c2c(c1)OCCO2)c1nc(C)cs1
InChIInChI=1S/C14H15BrN2O2S/c1-8-7-20-14(17-8)12(16-2)9-5-10(15)13-11(6-9)18-3-4-19-13/h5-7,12,16H,3-4H2,1-2H3
InChIKeyGKNGOJZHPDDSEN-UHFFFAOYSA-N
XLogP3.29
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45803844
1-(2,3-Dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45803849
1-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 45830155
1-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 53502365
3-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 53572432
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 75382634
1-[3-(difluoromethoxy)-4-methoxyphenyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine
CID 61330535
[4-(Difluoromethoxy)-3-ethoxyphenyl]-(4-methyl-1,3-thiazol-2-yl)methanamine
CID 61330660
1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 78787972
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 78905271
1-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine
CID 86879745
N-[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 119112408

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine (CID 61331525) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine is CNC(c1cc(Br)c2c(c1)OCCO2)c1nc(C)cs1.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine?
The InChIKey is GKNGOJZHPDDSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-8-7-20-14(17-8)12(16-2)9-5-10(15)13-11(6-9)18-3-4-19-13/h5-7,12,16H,3-4H2,1-2H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine has a molecular weight of 355.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine is sourced from PubChem (CID 61331525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).