7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine

C21H27NO — CID 90743493

IUPAC7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2
InChIInChI=1S/C21H27NO/c1-23-21-11-10-19-12-15-22(16-13-20(19)17-21)14-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,17H,5-6,9,12-16H2,1H3
InChIKeyGQIMMLJXHGNXCX-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.12
Rot. Bonds6

About 7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine

7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 90743493) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID90743493
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2
InChIInChI=1S/C21H27NO/c1-23-21-11-10-19-12-15-22(16-13-20(19)17-21)14-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,17H,5-6,9,12-16H2,1H3
InChIKeyGQIMMLJXHGNXCX-UHFFFAOYSA-N
XLogP4.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine (CID 90743493) is 7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine is COc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2.
What is the InChIKey of 7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is GQIMMLJXHGNXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-23-21-11-10-19-12-15-22(16-13-20(19)17-21)14-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,17H,5-6,9,12-16H2,1H3.
What are the key properties of 7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine?
7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 309.45 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 90743493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).