4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde

C20H20N2O — CID 129058559

IUPAC4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde
SMILESCC(C)C1=Cc2ccc(-c3ccc(C=O)cc3)cc2N=C(N)C1
InChIInChI=1S/C20H20N2O/c1-13(2)18-9-17-8-7-16(10-19(17)22-20(21)11-18)15-5-3-14(12-23)4-6-15/h3-10,12-13H,11H2,1-2H3,(H2,21,22)
InChIKeyARVHSFOXRGFJSF-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.60
Rot. Bonds3

About 4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde

4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde (PubChem CID 129058559) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde
PubChem CID129058559
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde
SMILESCC(C)C1=Cc2ccc(-c3ccc(C=O)cc3)cc2N=C(N)C1
InChIInChI=1S/C20H20N2O/c1-13(2)18-9-17-8-7-16(10-19(17)22-20(21)11-18)15-5-3-14(12-23)4-6-15/h3-10,12-13H,11H2,1-2H3,(H2,21,22)
InChIKeyARVHSFOXRGFJSF-UHFFFAOYSA-N
XLogP4.60
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde?
The IUPAC name of 4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde (CID 129058559) is 4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde.
What is the SMILES notation for 4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde?
The canonical SMILES for 4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde is CC(C)C1=Cc2ccc(-c3ccc(C=O)cc3)cc2N=C(N)C1.
What is the InChIKey of 4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde?
The InChIKey is ARVHSFOXRGFJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-13(2)18-9-17-8-7-16(10-19(17)22-20(21)11-18)15-5-3-14(12-23)4-6-15/h3-10,12-13H,11H2,1-2H3,(H2,21,22).
What are the key properties of 4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde?
4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde has a molecular weight of 304.39 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde is sourced from PubChem (CID 129058559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).