2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine

C20H24N2S — CID 3040808

IUPAC2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine
SMILESCCSc1ccc2c(c1)C(CCNC)=Cc1ccccc1N2C
InChIInChI=1S/C20H24N2S/c1-4-23-17-9-10-20-18(14-17)15(11-12-21-2)13-16-7-5-6-8-19(16)22(20)3/h5-10,13-14,21H,4,11-12H2,1-3H3
InChIKeyLGLIXYCWNZAVKV-UHFFFAOYSA-N
MW324.49 g/mol
LogP5.03
Rot. Bonds5

About 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine

2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine (PubChem CID 3040808) has the molecular formula C20H24N2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine
PubChem CID3040808
Molecular FormulaC20H24N2S
Molecular Weight324.49 g/mol
Exact Mass324.17
IUPAC Name2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine
SMILESCCSc1ccc2c(c1)C(CCNC)=Cc1ccccc1N2C
InChIInChI=1S/C20H24N2S/c1-4-23-17-9-10-20-18(14-17)15(11-12-21-2)13-16-7-5-6-8-19(16)22(20)3/h5-10,13-14,21H,4,11-12H2,1-3H3
InChIKeyLGLIXYCWNZAVKV-UHFFFAOYSA-N
XLogP5.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine?
The IUPAC name of 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine (CID 3040808) is 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine?
The canonical SMILES for 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine is CCSc1ccc2c(c1)C(CCNC)=Cc1ccccc1N2C.
What is the InChIKey of 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine?
The InChIKey is LGLIXYCWNZAVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S/c1-4-23-17-9-10-20-18(14-17)15(11-12-21-2)13-16-7-5-6-8-19(16)22(20)3/h5-10,13-14,21H,4,11-12H2,1-3H3.
What are the key properties of 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine?
2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine has a molecular weight of 324.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine is sourced from PubChem (CID 3040808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).