3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine

C22H21N — CID 59572810

IUPAC3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine
SMILESCc1ccc2c(c1)CCc1ccccc1N2c1ccccc1C
InChIInChI=1S/C22H21N/c1-16-11-14-22-19(15-16)13-12-18-8-4-6-10-21(18)23(22)20-9-5-3-7-17(20)2/h3-11,14-15H,12-13H2,1-2H3
InChIKeyAUESSMMVXRASRH-UHFFFAOYSA-N
MW299.42 g/mol
LogP5.87
Rot. Bonds1

About 3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine

3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 59572810) has the molecular formula C22H21N and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID59572810
Molecular FormulaC22H21N
Molecular Weight299.42 g/mol
Exact Mass299.17
IUPAC Name3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine
SMILESCc1ccc2c(c1)CCc1ccccc1N2c1ccccc1C
InChIInChI=1S/C22H21N/c1-16-11-14-22-19(15-16)13-12-18-8-4-6-10-21(18)23(22)20-9-5-3-7-17(20)2/h3-11,14-15H,12-13H2,1-2H3
InChIKeyAUESSMMVXRASRH-UHFFFAOYSA-N
XLogP5.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.42
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine (CID 59572810) is 3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine is Cc1ccc2c(c1)CCc1ccccc1N2c1ccccc1C.
What is the InChIKey of 3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is AUESSMMVXRASRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N/c1-16-11-14-22-19(15-16)13-12-18-8-4-6-10-21(18)23(22)20-9-5-3-7-17(20)2/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of 3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine?
3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 299.42 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 59572810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).