1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

C16H16N2O — CID 760875

IUPAC1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESCC(=O)N1c2ccccc2CCc2ccc(N)cc21
InChIInChI=1S/C16H16N2O/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7,17H2,1H3
InChIKeySEUMPHLDWPKWRO-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.05
Rot. Bonds

About 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (PubChem CID 760875) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
PubChem CID760875
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESCC(=O)N1c2ccccc2CCc2ccc(N)cc21
InChIInChI=1S/C16H16N2O/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7,17H2,1H3
InChIKeySEUMPHLDWPKWRO-UHFFFAOYSA-N
XLogP3.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The IUPAC name of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (CID 760875) is 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.
What is the SMILES notation for 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The canonical SMILES for 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is CC(=O)N1c2ccccc2CCc2ccc(N)cc21.
What is the InChIKey of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The InChIKey is SEUMPHLDWPKWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7,17H2,1H3.
What are the key properties of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone has a molecular weight of 252.32 g/mol, XLogP of 3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is sourced from PubChem (CID 760875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).