11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine

C22H19NO — CID 59572704

IUPAC11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine
SMILESCOc1cc(C)ccc1N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C22H19NO/c1-16-11-14-21(22(15-16)24-2)23-19-9-5-3-7-17(19)12-13-18-8-4-6-10-20(18)23/h3-15H,1-2H3
InChIKeyKLBRFASECCBOOK-UHFFFAOYSA-N
MW313.40 g/mol
LogP5.96
Rot. Bonds2

About 11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine

11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine (PubChem CID 59572704) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is 11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine
PubChem CID59572704
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine
SMILESCOc1cc(C)ccc1N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C22H19NO/c1-16-11-14-21(22(15-16)24-2)23-19-9-5-3-7-17(19)12-13-18-8-4-6-10-20(18)23/h3-15H,1-2H3
InChIKeyKLBRFASECCBOOK-UHFFFAOYSA-N
XLogP5.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11-(2-methoxy-4-methylphenyl)benzo[c][1,2,5]benzotriazepine
CID 70829365
10-(2-methoxyphenyl)-3-methylphenothiazine 5-oxide
CID 59572425
9-(2-methoxy-4-methylphenyl)-4H-furo[2,3-b]quinoline
CID 59572224
2-(2-methoxy-4-methylphenyl)triazole
CID 174665520
1-(2-methoxy-4-methylphenyl)piperazine
CID 10488507
6-(2-methoxy-4-methylphenyl)-11H-[1]benzofuro[2,3-b]quinoline
CID 59572702
2-(2-ethoxy-4-methylphenyl)isoindole-1,3-dione
CID 58758682
10-(2,6-dimethoxy-4-methylphenyl)phenothiazine
CID 59572271
1-(2-methoxy-4-methylphenyl)-2,4-dimethylimidazole
CID 91609134
1-(2-methoxy-4-methylphenyl)-N,4-dimethylpiperidin-4-amine
CID 166899283
11-phenylbenzo[b][1]benzazepine
CID 11514559
1-(2-methoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1143543

Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine?
The IUPAC name of 11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine (CID 59572704) is 11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine.
What is the SMILES notation for 11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine?
The canonical SMILES for 11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine is COc1cc(C)ccc1N1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine?
The InChIKey is KLBRFASECCBOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO/c1-16-11-14-21(22(15-16)24-2)23-19-9-5-3-7-17(19)12-13-18-8-4-6-10-20(18)23/h3-15H,1-2H3.
What are the key properties of 11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine?
11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine has a molecular weight of 313.40 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxy-4-methylphenyl)benzo[b][1]benzazepine is sourced from PubChem (CID 59572704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).