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

C21H27ClN2O — CID 10570422

IUPAC8-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCNCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIInChI=1S/C21H27ClN2O/c1-23-10-5-6-11-24-12-9-17-13-20(22)21(25)14-18(17)19(15-24)16-7-3-2-4-8-16/h2-4,7-8,13-14,19,23,25H,5-6,9-12,15H2,1H3
InChIKeyJQYPCXSMFIVWTI-UHFFFAOYSA-N
MW358.91 g/mol
LogP4.04
Rot. Bonds6

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

8-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 10570422) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is 8-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name8-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID10570422
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC Name8-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCNCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIInChI=1S/C21H27ClN2O/c1-23-10-5-6-11-24-12-9-17-13-20(22)21(25)14-18(17)19(15-24)16-7-3-2-4-8-16/h2-4,7-8,13-14,19,23,25H,5-6,9-12,15H2,1H3
InChIKeyJQYPCXSMFIVWTI-UHFFFAOYSA-N
XLogP4.04
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 54.04
H-Bond Donors ≤ 52
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-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 8-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 10570422) is 8-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 8-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 8-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is CNCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1.
What is the InChIKey of 8-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is JQYPCXSMFIVWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O/c1-23-10-5-6-11-24-12-9-17-13-20(22)21(25)14-18(17)19(15-24)16-7-3-2-4-8-16/h2-4,7-8,13-14,19,23,25H,5-6,9-12,15H2,1H3.
What are the key properties of 8-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
8-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 358.91 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 10570422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).