3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine

C17H16BrNO — CID 12813978

IUPAC3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine
SMILESCCOC1=Cc2ccccc2N(C)c2ccc(Br)cc21
InChIInChI=1S/C17H16BrNO/c1-3-20-17-10-12-6-4-5-7-15(12)19(2)16-9-8-13(18)11-14(16)17/h4-11H,3H2,1-2H3
InChIKeyNEJDNQAXHSLDEP-UHFFFAOYSA-N
MW330.23 g/mol
LogP5.07
Rot. Bonds2

About 3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine

3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine (PubChem CID 12813978) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine.

Molecular Properties

Compound Name3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine
PubChem CID12813978
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine
SMILESCCOC1=Cc2ccccc2N(C)c2ccc(Br)cc21
InChIInChI=1S/C17H16BrNO/c1-3-20-17-10-12-6-4-5-7-15(12)19(2)16-9-8-13(18)11-14(16)17/h4-11H,3H2,1-2H3
InChIKeyNEJDNQAXHSLDEP-UHFFFAOYSA-N
XLogP5.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.23
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate
CID 67081546
bis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite
CID 156542976
8-bromo-5-methyl-4bH-indeno[1,2-b]indole
CID 87162109
5-bromo-1-[(2-ethoxyphenyl)methyl]indole-2,3-dione
CID 18823261
2-(5-bromo-2-ethoxyphenyl)furan
CID 168526403
dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate
CID 134915640
4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid
CID 10597511
4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 118532953
11-methyl-5-piperidin-1-ylbenzo[b][1]benzazepine
CID 606738
2,8-dibromo-5-methylbenzo[b][1,4]benzazastannine
CID 3536003
5-bromo-2-(2-propylphenyl)isoindole-1,3-dione
CID 86154964
4-bromo-2-(chloromethyl)-1-(2-ethoxyphenoxy)benzene
CID 114061651

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine?
The IUPAC name of 3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine (CID 12813978) is 3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine.
What is the SMILES notation for 3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine?
The canonical SMILES for 3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine is CCOC1=Cc2ccccc2N(C)c2ccc(Br)cc21.
What is the InChIKey of 3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine?
The InChIKey is NEJDNQAXHSLDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-3-20-17-10-12-6-4-5-7-15(12)19(2)16-9-8-13(18)11-14(16)17/h4-11H,3H2,1-2H3.
What are the key properties of 3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine?
3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine has a molecular weight of 330.23 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-11-methylbenzo[b][1]benzazepine is sourced from PubChem (CID 12813978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).