7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine

C16H22BrNO2 — CID 115417486

IUPAC7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine
SMILESCCNC1CCC(C)c2c(Br)cc3c(c21)OCCCO3
InChIInChI=1S/C16H22BrNO2/c1-3-18-12-6-5-10(2)14-11(17)9-13-16(15(12)14)20-8-4-7-19-13/h9-10,12,18H,3-8H2,1-2H3
InChIKeyZUDCKZRWNMQXFR-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.16
Rot. Bonds2

About 7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine

7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine (PubChem CID 115417486) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine.

Molecular Properties

Compound Name7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine
PubChem CID115417486
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine
SMILESCCNC1CCC(C)c2c(Br)cc3c(c21)OCCCO3
InChIInChI=1S/C16H22BrNO2/c1-3-18-12-6-5-10(2)14-11(17)9-13-16(15(12)14)20-8-4-7-19-13/h9-10,12,18H,3-8H2,1-2H3
InChIKeyZUDCKZRWNMQXFR-UHFFFAOYSA-N
XLogP4.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine with MolForge

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Related Compounds

6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine
CID 115417591
7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine
CID 115417484
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
(10R)-6-bromo-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-ol
CID 115417852
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
7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64720631
6-chloro-N,7-dimethyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine
CID 115417500
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine?
The IUPAC name of 7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine (CID 115417486) is 7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine.
What is the SMILES notation for 7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine?
The canonical SMILES for 7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine is CCNC1CCC(C)c2c(Br)cc3c(c21)OCCCO3.
What is the InChIKey of 7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine?
The InChIKey is ZUDCKZRWNMQXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-3-18-12-6-5-10(2)14-11(17)9-13-16(15(12)14)20-8-4-7-19-13/h9-10,12,18H,3-8H2,1-2H3.
What are the key properties of 7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine?
7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine has a molecular weight of 340.26 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine is sourced from PubChem (CID 115417486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).