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

C17H24BrNO2 — CID 115417484

IUPAC7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine
SMILESCCCNC1CCC(C)c2c(Br)cc3c(c21)OCCCO3
InChIInChI=1S/C17H24BrNO2/c1-3-7-19-13-6-5-11(2)15-12(18)10-14-17(16(13)15)21-9-4-8-20-14/h10-11,13,19H,3-9H2,1-2H3
InChIKeyWFBIICHYIMRABN-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.55
Rot. Bonds3

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

7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine (PubChem CID 115417484) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine.

Molecular Properties

Compound Name7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine
PubChem CID115417484
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine
SMILESCCCNC1CCC(C)c2c(Br)cc3c(c21)OCCCO3
InChIInChI=1S/C17H24BrNO2/c1-3-7-19-13-6-5-11(2)15-12(18)10-14-17(16(13)15)21-9-4-8-20-14/h10-11,13,19H,3-9H2,1-2H3
InChIKeyWFBIICHYIMRABN-UHFFFAOYSA-N
XLogP4.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-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
6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine
CID 115417591
(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
7-bromo-4,5,8-trimethyl-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 113305812
10-bromo-N-ethyl-14-methyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine
CID 63513352
9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512564
6-chloro-N,7-dimethyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine
CID 115417500
9-fluoro-6-methyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64855372
3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine
CID 115417710
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile
CID 43144025
8-methyl-N-propyl-3,6,7,8-tetrahydro-2H-cyclopenta[g][1,4]benzodioxin-6-amine
CID 63821748

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine?
The IUPAC name of 7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine (CID 115417484) is 7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine.
What is the SMILES notation for 7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine?
The canonical SMILES for 7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine is CCCNC1CCC(C)c2c(Br)cc3c(c21)OCCCO3.
What is the InChIKey of 7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine?
The InChIKey is WFBIICHYIMRABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-3-7-19-13-6-5-11(2)15-12(18)10-14-17(16(13)15)21-9-4-8-20-14/h10-11,13,19H,3-9H2,1-2H3.
What are the key properties of 7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine?
7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine has a molecular weight of 354.29 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine is sourced from PubChem (CID 115417484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).