4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde

C17H17NO — CID 63153102

IUPAC4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCCc3ccccc3C2)cc1
InChIInChI=1S/C17H17NO/c19-13-14-7-9-17(10-8-14)18-11-3-6-15-4-1-2-5-16(15)12-18/h1-2,4-5,7-10,13H,3,6,11-12H2
InChIKeyJFRPTFLINLCKBT-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.45
Rot. Bonds2

About 4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde

4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde (PubChem CID 63153102) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde
PubChem CID63153102
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCCc3ccccc3C2)cc1
InChIInChI=1S/C17H17NO/c19-13-14-7-9-17(10-8-14)18-11-3-6-15-4-1-2-5-16(15)12-18/h1-2,4-5,7-10,13H,3,6,11-12H2
InChIKeyJFRPTFLINLCKBT-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde?
The IUPAC name of 4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde (CID 63153102) is 4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde.
What is the SMILES notation for 4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde?
The canonical SMILES for 4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde is O=Cc1ccc(N2CCCc3ccccc3C2)cc1.
What is the InChIKey of 4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde?
The InChIKey is JFRPTFLINLCKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c19-13-14-7-9-17(10-8-14)18-11-3-6-15-4-1-2-5-16(15)12-18/h1-2,4-5,7-10,13H,3,6,11-12H2.
What are the key properties of 4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde?
4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde has a molecular weight of 251.33 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde is sourced from PubChem (CID 63153102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).