8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C22H29BrN2O — CID 10740666

IUPAC8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN(C)CCCCN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1
InChIInChI=1S/C22H29BrN2O/c1-24(2)11-6-7-12-25-13-10-18-14-21(23)22(26)15-19(18)20(16-25)17-8-4-3-5-9-17/h3-5,8-9,14-15,20,26H,6-7,10-13,16H2,1-2H3
InChIKeyAEFMBWDXTMRYHD-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.49
Rot. Bonds6

About 8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 10740666) has the molecular formula C22H29BrN2O and a molecular weight of 417.39 g/mol. Its IUPAC name is 8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID10740666
Molecular FormulaC22H29BrN2O
Molecular Weight417.39 g/mol
Exact Mass416.15
IUPAC Name8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN(C)CCCCN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1
InChIInChI=1S/C22H29BrN2O/c1-24(2)11-6-7-12-25-13-10-18-14-21(23)22(26)15-19(18)20(16-25)17-8-4-3-5-9-17/h3-5,8-9,14-15,20,26H,6-7,10-13,16H2,1-2H3
InChIKeyAEFMBWDXTMRYHD-UHFFFAOYSA-N
XLogP4.49
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 10740666) is 8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is CN(C)CCCCN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1.
What is the InChIKey of 8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is AEFMBWDXTMRYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O/c1-24(2)11-6-7-12-25-13-10-18-14-21(23)22(26)15-19(18)20(16-25)17-8-4-3-5-9-17/h3-5,8-9,14-15,20,26H,6-7,10-13,16H2,1-2H3.
What are the key properties of 8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 417.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 10740666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).