6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine

C15H20BrNO2 — CID 115417591

IUPAC6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine
SMILESCCNC1CCC(C)c2c(Br)cc3c(c21)OCCO3
InChIInChI=1S/C15H20BrNO2/c1-3-17-11-5-4-9(2)13-10(16)8-12-15(14(11)13)19-7-6-18-12/h8-9,11,17H,3-7H2,1-2H3
InChIKeyCJYUBCPYSUHTPE-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.77
Rot. Bonds2

About 6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine

6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine (PubChem CID 115417591) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine.

Molecular Properties

Compound Name6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine
PubChem CID115417591
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine
SMILESCCNC1CCC(C)c2c(Br)cc3c(c21)OCCO3
InChIInChI=1S/C15H20BrNO2/c1-3-17-11-5-4-9(2)13-10(16)8-12-15(14(11)13)19-7-6-18-12/h8-9,11,17H,3-7H2,1-2H3
InChIKeyCJYUBCPYSUHTPE-UHFFFAOYSA-N
XLogP3.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine with MolForge

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Related Compounds

7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine
CID 115417486
7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine
CID 115417484
(10R)-6-bromo-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-ol
CID 115417852
10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine
CID 62730255
10-bromo-N-ethyl-14-methyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine
CID 63513352
6-chloro-N,7-dimethyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine
CID 115417500
5-bromo-7,8-diethoxy-N-ethyl-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417490
5-chloro-N-ethyl-9-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-6-amine
CID 113425605
6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
CID 82888976
6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine
CID 107659779
N-ethyl-4,5,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417478
6-bromo-N-ethyl-9-propan-2-yl-3,7,9,10-tetrahydro-2H-thiopyrano[3,4-h][1,4]benzodioxin-10-amine
CID 105356839

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine?
The IUPAC name of 6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine (CID 115417591) is 6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine.
What is the SMILES notation for 6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine?
The canonical SMILES for 6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine is CCNC1CCC(C)c2c(Br)cc3c(c21)OCCO3.
What is the InChIKey of 6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine?
The InChIKey is CJYUBCPYSUHTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-3-17-11-5-4-9(2)13-10(16)8-12-15(14(11)13)19-7-6-18-12/h8-9,11,17H,3-7H2,1-2H3.
What are the key properties of 6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine?
6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine has a molecular weight of 326.23 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine is sourced from PubChem (CID 115417591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).