N-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine

C13H20BrNO — CID 123718246

IUPACN-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine
SMILESCCN(CCOC)CC1=CCC=CC(Br)=C1
InChIInChI=1S/C13H20BrNO/c1-3-15(8-9-16-2)11-12-6-4-5-7-13(14)10-12/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyITVIMMMWGOBLTB-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.12
Rot. Bonds6

About N-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine

N-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine (PubChem CID 123718246) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is N-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine
PubChem CID123718246
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC NameN-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine
SMILESCCN(CCOC)CC1=CCC=CC(Br)=C1
InChIInChI=1S/C13H20BrNO/c1-3-15(8-9-16-2)11-12-6-4-5-7-13(14)10-12/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyITVIMMMWGOBLTB-UHFFFAOYSA-N
XLogP3.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine?
The IUPAC name of N-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine (CID 123718246) is N-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine.
What is the SMILES notation for N-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine?
The canonical SMILES for N-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine is CCN(CCOC)CC1=CCC=CC(Br)=C1.
What is the InChIKey of N-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine?
The InChIKey is ITVIMMMWGOBLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-3-15(8-9-16-2)11-12-6-4-5-7-13(14)10-12/h5-7,10H,3-4,8-9,11H2,1-2H3.
What are the key properties of N-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine?
N-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine has a molecular weight of 286.21 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine is sourced from PubChem (CID 123718246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).