7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C12H15Br2NO — CID 64720631

IUPAC7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCNC1CCCOc2c(Br)cc(Br)cc21
InChIInChI=1S/C12H15Br2NO/c1-2-15-11-4-3-5-16-12-9(11)6-8(13)7-10(12)14/h6-7,11,15H,2-5H2,1H3
InChIKeySNNIUHNGCNUDCY-UHFFFAOYSA-N
MW349.07 g/mol
LogP4.03
Rot. Bonds2

About 7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 64720631) has the molecular formula C12H15Br2NO and a molecular weight of 349.07 g/mol. Its IUPAC name is 7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID64720631
Molecular FormulaC12H15Br2NO
Molecular Weight349.07 g/mol
Exact Mass346.95
IUPAC Name7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCNC1CCCOc2c(Br)cc(Br)cc21
InChIInChI=1S/C12H15Br2NO/c1-2-15-11-4-3-5-16-12-9(11)6-8(13)7-10(12)14/h6-7,11,15H,2-5H2,1H3
InChIKeySNNIUHNGCNUDCY-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.07
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,7-dibromo-N-ethyl-2,3-dihydro-1-benzofuran-3-amine
CID 64719518
6-bromo-N-ethyl-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 63213338
9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512564
6,8-dibromo-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 64719069
7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512033
7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine
CID 43804602
9-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512582
5,7-dibromo-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 64719068
6-bromo-8-methyl-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 63213374
9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104831086
10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine
CID 62730255
(4R)-6,8-dibromo-3,4-dihydro-2H-chromen-4-amine
CID 67303952

Frequently Asked Questions

What is the IUPAC name of 7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 64720631) is 7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCNC1CCCOc2c(Br)cc(Br)cc21.
What is the InChIKey of 7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is SNNIUHNGCNUDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO/c1-2-15-11-4-3-5-16-12-9(11)6-8(13)7-10(12)14/h6-7,11,15H,2-5H2,1H3.
What are the key properties of 7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 349.07 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 64720631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).