ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene

C108H168N8O — CID 157302616

About ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene

ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene (PubChem CID 157302616) has the molecular formula C108H168N8O and a molecular weight of 1594.59 g/mol. Its IUPAC name is ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene.

Molecular Properties

• Compound Name: ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene
• PubChem CID: 157302616
• Molecular Formula: C108H168N8O
• Molecular Weight: 1594.59 g/mol
• Exact Mass: 1593.33
• IUPAC Name: ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CN1CCC=Cc2ccccc21.CN1CCCCCc2ccccc21.CN1CCCCc2ccccc21.CN1CCCc2ccccc21.CN1CCCc2ccccc2C1.CN1CCOc2ccccc2C1.CN1CCc2ccccc21.CN1CCc2ccccc2CC1.Cc1ccccc1
• InChI: InChI=1S/C12H17N.C11H15N.C11H13N.2C11H15N.C10H13NO.C10H13N.C9H11N.C7H8.8C2H6/c1-13-10-6-2-3-7-11-8-4-5-9-12(11)13;2*1-12-9-5-4-7-10-6-2-3-8-11(10)12;1-12-8-4-7-10-5-2-3-6-11(10)9-12;1-12-8-6-10-4-2-3-5-11(10)7-9-12;1-11-6-7-12-10-5-3-2-4-9(10)8-11;1-11-8-4-6-9-5-2-3-7-10(9)11;1-10-7-6-8-4-2-3-5-9(8)10;1-7-5-3-2-4-6-7;8*1-2/h4-5,8-9H,2-3,6-7,10H2,1H3;2-3,6,8H,4-5,7,9H2,1H3;2-4,6-8H,5,9H2,1H3;2-3,5-6H,4,7-9H2,1H3;2-5H,6-9H2,1H3;2-5H,6-8H2,1H3;2-3,5,7H,4,6,8H2,1H3;2-5H,6-7H2,1H3;2-6H,1H3;8*1-2H3
• InChIKey: BCBRXAKILRTFSQ-UHFFFAOYSA-N
• XLogP: 27.09
• TPSA: 35.15 Ų
• H-Bond Acceptors: 9
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1594.59
LogP ≤ 5	27.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene?

The IUPAC name of ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene (CID 157302616) is ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene.

What is the SMILES notation for ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene?

The canonical SMILES for ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CN1CCC=Cc2ccccc21.CN1CCCCCc2ccccc21.CN1CCCCc2ccccc21.CN1CCCc2ccccc21.CN1CCCc2ccccc2C1.CN1CCOc2ccccc2C1.CN1CCc2ccccc21.CN1CCc2ccccc2CC1.Cc1ccccc1.

What is the InChIKey of ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene?

The InChIKey is BCBRXAKILRTFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.C11H15N.C11H13N.2C11H15N.C10H13NO.C10H13N.C9H11N.C7H8.8C2H6/c1-13-10-6-2-3-7-11-8-4-5-9-12(11)13;2*1-12-9-5-4-7-10-6-2-3-8-11(10)12;1-12-8-4-7-10-5-2-3-6-11(10)9-12;1-12-8-6-10-4-2-3-5-11(10)7-9-12;1-11-6-7-12-10-5-3-2-4-9(10)8-11;1-11-8-4-6-9-5-2-3-7-10(9)11;1-10-7-6-8-4-2-3-5-9(8)10;1-7-5-3-2-4-6-7;8*1-2/h4-5,8-9H,2-3,6-7,10H2,1H3;2-3,6,8H,4-5,7,9H2,1H3;2-4,6-8H,5,9H2,1H3;2-3,5-6H,4,7-9H2,1H3;2-5H,6-9H2,1H3;2-5H,6-8H2,1H3;2-3,5,7H,4,6,8H2,1H3;2-5H,6-7H2,1H3;2-6H,1H3;8*1-2H3.

What are the key properties of ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene?

ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene has a molecular weight of 1594.59 g/mol, XLogP of 27.09, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-methyl-2,3-dihydro-1-benzazepine;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;1-methyl-2,3-dihydroindole;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine;toluene is sourced from PubChem (CID 157302616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).