6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine

C11H15NO — CID 11095189

IUPAC6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCOc1cccc2c1CCCCN2
InChIInChI=1S/C11H15NO/c1-13-11-7-4-6-10-9(11)5-2-3-8-12-10/h4,6-7,12H,2-3,5,8H2,1H3
InChIKeyDOBAVTLLNQMEJT-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.44
Rot. Bonds1

About 6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine

6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 11095189) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID11095189
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCOc1cccc2c1CCCCN2
InChIInChI=1S/C11H15NO/c1-13-11-7-4-6-10-9(11)5-2-3-8-12-10/h4,6-7,12H,2-3,5,8H2,1H3
InChIKeyDOBAVTLLNQMEJT-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 11095189) is 6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine is COc1cccc2c1CCCCN2.
What is the InChIKey of 6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is DOBAVTLLNQMEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-13-11-7-4-6-10-9(11)5-2-3-8-12-10/h4,6-7,12H,2-3,5,8H2,1H3.
What are the key properties of 6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine?
6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 177.25 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 11095189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).