(2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

C12H15NO — CID 102049287

IUPAC(2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESC=C[C@@H]1C[C@H](O)Cc2ccccc2N1
InChIInChI=1S/C12H15NO/c1-2-10-8-11(14)7-9-5-3-4-6-12(9)13-10/h2-6,10-11,13-14H,1,7-8H2/t10-,11-/m1/s1
InChIKeyKPKDLIDMTZSUKW-GHMZBOCLSA-N
MW189.26 g/mol
LogP1.96
Rot. Bonds1

About (2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

(2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (PubChem CID 102049287) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.

Molecular Properties

Compound Name(2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
PubChem CID102049287
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESC=C[C@@H]1C[C@H](O)Cc2ccccc2N1
InChIInChI=1S/C12H15NO/c1-2-10-8-11(14)7-9-5-3-4-6-12(9)13-10/h2-6,10-11,13-14H,1,7-8H2/t10-,11-/m1/s1
InChIKeyKPKDLIDMTZSUKW-GHMZBOCLSA-N
XLogP1.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The IUPAC name of (2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (CID 102049287) is (2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.
What is the SMILES notation for (2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The canonical SMILES for (2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is C=C[C@@H]1C[C@H](O)Cc2ccccc2N1.
What is the InChIKey of (2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The InChIKey is KPKDLIDMTZSUKW-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-10-8-11(14)7-9-5-3-4-6-12(9)13-10/h2-6,10-11,13-14H,1,7-8H2/t10-,11-/m1/s1.
What are the key properties of (2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
(2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol has a molecular weight of 189.26 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-ethenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is sourced from PubChem (CID 102049287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).