8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine

C22H28ClN — CID 118151262

IUPAC8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCCCCN1CCc2cc(Cl)c(C)cc2C(c2ccccc2)C1
InChIInChI=1S/C22H28ClN/c1-3-4-8-12-24-13-11-19-15-22(23)17(2)14-20(19)21(16-24)18-9-6-5-7-10-18/h5-7,9-10,14-15,21H,3-4,8,11-13,16H2,1-2H3
InChIKeyJXRRCEHEEXQQOC-UHFFFAOYSA-N
MW341.93 g/mol
LogP5.83
Rot. Bonds5

About 8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine

8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 118151262) has the molecular formula C22H28ClN and a molecular weight of 341.93 g/mol. Its IUPAC name is 8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID118151262
Molecular FormulaC22H28ClN
Molecular Weight341.93 g/mol
Exact Mass341.19
IUPAC Name8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCCCCN1CCc2cc(Cl)c(C)cc2C(c2ccccc2)C1
InChIInChI=1S/C22H28ClN/c1-3-4-8-12-24-13-11-19-15-22(23)17(2)14-20(19)21(16-24)18-9-6-5-7-10-18/h5-7,9-10,14-15,21H,3-4,8,11-13,16H2,1-2H3
InChIKeyJXRRCEHEEXQQOC-UHFFFAOYSA-N
XLogP5.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.93
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine (CID 118151262) is 8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine is CCCCCN1CCc2cc(Cl)c(C)cc2C(c2ccccc2)C1.
What is the InChIKey of 8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is JXRRCEHEEXQQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN/c1-3-4-8-12-24-13-11-19-15-22(23)17(2)14-20(19)21(16-24)18-9-6-5-7-10-18/h5-7,9-10,14-15,21H,3-4,8,11-13,16H2,1-2H3.
What are the key properties of 8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 341.93 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 118151262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).