8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C12H17NO — CID 24773648

IUPAC8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1ccc2c(c1)CCNCC2C
InChIInChI=1S/C12H17NO/c1-9-8-13-6-5-10-7-11(14-2)3-4-12(9)10/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyAMIACDDVTGCQRL-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.94
Rot. Bonds1

About 8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 24773648) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID24773648
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1ccc2c(c1)CCNCC2C
InChIInChI=1S/C12H17NO/c1-9-8-13-6-5-10-7-11(14-2)3-4-12(9)10/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyAMIACDDVTGCQRL-UHFFFAOYSA-N
XLogP1.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 24773648) is 8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is COc1ccc2c(c1)CCNCC2C.
What is the InChIKey of 8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is AMIACDDVTGCQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-8-13-6-5-10-7-11(14-2)3-4-12(9)10/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of 8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 191.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 24773648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).