3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine

C18H20N2 — CID 126456237

IUPAC3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine
SMILES[2H]C([2H])([2H])NCCCN1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C18H20N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-12,19H,6,13-14H2,1H3/i1D3
InChIKeyQRLPHVTVHACZGB-FIBGUPNXSA-N
MW267.39 g/mol
LogP3.92
Rot. Bonds5

About 3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine

3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine (PubChem CID 126456237) has the molecular formula C18H20N2 and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine.

Molecular Properties

Compound Name3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine
PubChem CID126456237
Molecular FormulaC18H20N2
Molecular Weight267.39 g/mol
Exact Mass267.18
IUPAC Name3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine
SMILES[2H]C([2H])([2H])NCCCN1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C18H20N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-12,19H,6,13-14H2,1H3/i1D3
InChIKeyQRLPHVTVHACZGB-FIBGUPNXSA-N
XLogP3.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzo[b][1]benzazepin-11-ylbutan-1-ol
CID 10869189
3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine
CID 162641277
2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride
CID 3069671
N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
CID 155804735
11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine
CID 110175014
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol
CID 9417
2-(3-benzo[b][1]benzazepin-11-ylpropylamino)pyridine-3-carboxylic acid
CID 110169092
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride
CID 22313116
bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
CID 25111222
N,N-dimethyl-3-(2-methylsulfanylbenzo[b][1]benzazepin-11-yl)propan-1-amine
CID 154324272
11-but-2-ynylbenzo[b][1]benzazepine
CID 155466614
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol
CID 129318553

Frequently Asked Questions

What is the IUPAC name of 3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine?
The IUPAC name of 3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine (CID 126456237) is 3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine.
What is the SMILES notation for 3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine?
The canonical SMILES for 3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine is [2H]C([2H])([2H])NCCCN1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine?
The InChIKey is QRLPHVTVHACZGB-FIBGUPNXSA-N. The full InChI is InChI=1S/C18H20N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-12,19H,6,13-14H2,1H3/i1D3.
What are the key properties of 3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine?
3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine has a molecular weight of 267.39 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine is sourced from PubChem (CID 126456237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).