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

C16H17ClN2O — CID 2876206

IUPAC1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;hydrochloride
SMILESCC(=O)N1c2ccccc2CCc2ccc(N)cc21.Cl
InChIInChI=1S/C16H16N2O.ClH/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;1H
InChIKeyTYRYIFQMTMQOLQ-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.47
Rot. Bonds

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

1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;hydrochloride (PubChem CID 2876206) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;hydrochloride
PubChem CID2876206
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;hydrochloride
SMILESCC(=O)N1c2ccccc2CCc2ccc(N)cc21.Cl
InChIInChI=1S/C16H16N2O.ClH/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;1H
InChIKeyTYRYIFQMTMQOLQ-UHFFFAOYSA-N
XLogP3.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.47
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;hydrochloride?
The IUPAC name of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;hydrochloride (CID 2876206) is 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;hydrochloride is CC(=O)N1c2ccccc2CCc2ccc(N)cc21.Cl.
What is the InChIKey of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;hydrochloride?
The InChIKey is TYRYIFQMTMQOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O.ClH/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;1H.
What are the key properties of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;hydrochloride?
1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;hydrochloride has a molecular weight of 288.78 g/mol, XLogP of 3.47, 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;hydrochloride is sourced from PubChem (CID 2876206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).