8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C12H16ClNO — CID 24773650

IUPAC8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1Cl)CCNCC2C
InChIInChI=1S/C12H16ClNO/c1-8-7-14-4-3-9-5-11(13)12(15-2)6-10(8)9/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyJIFVFWNAYPDOBY-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.60
Rot. Bonds1

About 8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 24773650) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID24773650
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1Cl)CCNCC2C
InChIInChI=1S/C12H16ClNO/c1-8-7-14-4-3-9-5-11(13)12(15-2)6-10(8)9/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyJIFVFWNAYPDOBY-UHFFFAOYSA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 24773650) is 8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is COc1cc2c(cc1Cl)CCNCC2C.
What is the InChIKey of 8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is JIFVFWNAYPDOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-8-7-14-4-3-9-5-11(13)12(15-2)6-10(8)9/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 225.72 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 24773650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).