(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride

C16H17ClN2O — CID 43834736

IUPAC(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride
SMILESCC(=O)N1c2ccccc2CCc2ccc([NH3+])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
LogP-0.65
Rot. Bonds

About (11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride

(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride (PubChem CID 43834736) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is (11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride.

Molecular Properties

Compound Name(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride
PubChem CID43834736
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride
SMILESCC(=O)N1c2ccccc2CCc2ccc([NH3+])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
XLogP-0.65
TPSA47.95 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N,N'-Diacetylbenzidine
CID 11942
N-Acetyl-4-aminobiphenyl
CID 19998
Acetylbenzidine
CID 18787
Tiracizine
CID 71264
Tiracizine hydrochloride
CID 107750
Ethanone, 1-(3-amino-10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)-, hydrochloride (1:1)
CID 2876206
N-(3-amino-4-methylphenyl)acetamide
CID 22865
Carbamic acid, (5-(aminoacetyl)-10,11-dihydro-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester
CID 798455
4',4''-Methylenebis(acetanilide)
CID 94990
2-Acetylamino-4-aminotoluene
CID 79492
5-Acetyl-10,11-dihydro-3-nitro-5H-dibenz(b,f)azepine
CID 2246474
7-Amino-4-methyl-2-quinolinone
CID 88277

Frequently Asked Questions

What is the IUPAC name of (11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride?
The IUPAC name of (11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride (CID 43834736) is (11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride.
What is the SMILES notation for (11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride?
The canonical SMILES for (11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride is CC(=O)N1c2ccccc2CCc2ccc([NH3+])cc21.[Cl-].
What is the InChIKey of (11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride?
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 (11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride?
(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride has a molecular weight of 288.78 g/mol, XLogP of -0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)azanium chloride is sourced from PubChem (CID 43834736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).