6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine

C11H15NO — CID 70348175

IUPAC6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine
SMILESCOC1=CCC=C2CCNCC=C21
InChIInChI=1S/C11H15NO/c1-13-11-4-2-3-9-5-7-12-8-6-10(9)11/h3-4,6,12H,2,5,7-8H2,1H3
InChIKeyQXMKLSYJOZJIIJ-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.77
Rot. Bonds1

About 6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine

6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine (PubChem CID 70348175) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine
PubChem CID70348175
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine
SMILESCOC1=CCC=C2CCNCC=C21
InChIInChI=1S/C11H15NO/c1-13-11-4-2-3-9-5-7-12-8-6-10(9)11/h3-4,6,12H,2,5,7-8H2,1H3
InChIKeyQXMKLSYJOZJIIJ-UHFFFAOYSA-N
XLogP1.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine?
The IUPAC name of 6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine (CID 70348175) is 6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine is COC1=CCC=C2CCNCC=C21.
What is the InChIKey of 6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine?
The InChIKey is QXMKLSYJOZJIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-13-11-4-2-3-9-5-7-12-8-6-10(9)11/h3-4,6,12H,2,5,7-8H2,1H3.
What are the key properties of 6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine?
6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine has a molecular weight of 177.25 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,3,4,8-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 70348175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).