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

C12H16BrN — CID 10467471

IUPAC7-bromo-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCCC1CNCCc2ccc(Br)cc21
InChIInChI=1S/C12H16BrN/c1-2-9-8-14-6-5-10-3-4-11(13)7-12(9)10/h3-4,7,9,14H,2,5-6,8H2,1H3
InChIKeyFZAXXXCRTZYHAH-UHFFFAOYSA-N
MW254.17 g/mol
LogP3.09
Rot. Bonds1

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

7-bromo-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 10467471) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 7-bromo-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-bromo-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID10467471
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name7-bromo-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCCC1CNCCc2ccc(Br)cc21
InChIInChI=1S/C12H16BrN/c1-2-9-8-14-6-5-10-3-4-11(13)7-12(9)10/h3-4,7,9,14H,2,5-6,8H2,1H3
InChIKeyFZAXXXCRTZYHAH-UHFFFAOYSA-N
XLogP3.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 53.09
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-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-bromo-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 10467471) is 7-bromo-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-bromo-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-bromo-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine is CCC1CNCCc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is FZAXXXCRTZYHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-2-9-8-14-6-5-10-3-4-11(13)7-12(9)10/h3-4,7,9,14H,2,5-6,8H2,1H3.
What are the key properties of 7-bromo-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-bromo-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 254.17 g/mol, XLogP of 3.09, 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-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 10467471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).