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

C13H18BrNO — CID 10401602

IUPAC7-bromo-8-ethoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCCOc1cc2c(cc1Br)C(C)CNCC2
InChIInChI=1S/C13H18BrNO/c1-3-16-13-6-10-4-5-15-8-9(2)11(10)7-12(13)14/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyLQGCCOADXMPGTL-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.10
Rot. Bonds2

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

7-bromo-8-ethoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 10401602) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 7-bromo-8-ethoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-bromo-8-ethoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID10401602
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name7-bromo-8-ethoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCCOc1cc2c(cc1Br)C(C)CNCC2
InChIInChI=1S/C13H18BrNO/c1-3-16-13-6-10-4-5-15-8-9(2)11(10)7-12(13)14/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyLQGCCOADXMPGTL-UHFFFAOYSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-ethoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-bromo-8-ethoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 10401602) is 7-bromo-8-ethoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-bromo-8-ethoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-bromo-8-ethoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is CCOc1cc2c(cc1Br)C(C)CNCC2.
What is the InChIKey of 7-bromo-8-ethoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is LQGCCOADXMPGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-3-16-13-6-10-4-5-15-8-9(2)11(10)7-12(13)14/h6-7,9,15H,3-5,8H2,1-2H3.
What are the key properties of 7-bromo-8-ethoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-bromo-8-ethoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 284.20 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-ethoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 10401602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).