7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C13H18BrN — CID 23395440

IUPAC7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCCC1CNCCc2cc(C)c(Br)cc21
InChIInChI=1S/C13H18BrN/c1-3-10-8-15-5-4-11-6-9(2)13(14)7-12(10)11/h6-7,10,15H,3-5,8H2,1-2H3
InChIKeyFVMSBJUDHFEVLH-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.40
Rot. Bonds1

About 7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 23395440) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID23395440
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCCC1CNCCc2cc(C)c(Br)cc21
InChIInChI=1S/C13H18BrN/c1-3-10-8-15-5-4-11-6-9(2)13(14)7-12(10)11/h6-7,10,15H,3-5,8H2,1-2H3
InChIKeyFVMSBJUDHFEVLH-UHFFFAOYSA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 23395440) is 7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is CCC1CNCCc2cc(C)c(Br)cc21.
What is the InChIKey of 7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is FVMSBJUDHFEVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-3-10-8-15-5-4-11-6-9(2)13(14)7-12(10)11/h6-7,10,15H,3-5,8H2,1-2H3.
What are the key properties of 7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 268.20 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 23395440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).