1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone

C16H24N2O2 — CID 107937221

IUPAC1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCCC(NC)c2ccccc21
InChIInChI=1S/C16H24N2O2/c1-3-11-20-12-16(19)18-10-6-8-14(17-2)13-7-4-5-9-15(13)18/h4-5,7,9,14,17H,3,6,8,10-12H2,1-2H3
InChIKeyKMIWCHMWRGEQFC-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.50
Rot. Bonds5

About 1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone

1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone (PubChem CID 107937221) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone
PubChem CID107937221
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCCC(NC)c2ccccc21
InChIInChI=1S/C16H24N2O2/c1-3-11-20-12-16(19)18-10-6-8-14(17-2)13-7-4-5-9-15(13)18/h4-5,7,9,14,17H,3,6,8,10-12H2,1-2H3
InChIKeyKMIWCHMWRGEQFC-UHFFFAOYSA-N
XLogP2.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(methylamino)-N-propyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 114335860
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2-methoxyethoxy)ethanone
CID 104537346
[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-phenylmethanone
CID 114335708
1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone
CID 114335676
tert-butyl 4-(methylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 79122225
N-methyl-1-propyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336172
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone
CID 104537325
1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 114335777
2-methoxy-1-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 75504724
1-ethyl-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336204
1-[2-(2-methoxyethoxy)ethyl]-N-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336239
[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyloxolan-2-yl)methanone
CID 114335766

Frequently Asked Questions

What is the IUPAC name of 1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone?
The IUPAC name of 1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone (CID 107937221) is 1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone?
The canonical SMILES for 1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone is CCCOCC(=O)N1CCCC(NC)c2ccccc21.
What is the InChIKey of 1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone?
The InChIKey is KMIWCHMWRGEQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-11-20-12-16(19)18-10-6-8-14(17-2)13-7-4-5-9-15(13)18/h4-5,7,9,14,17H,3,6,8,10-12H2,1-2H3.
What are the key properties of 1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone?
1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone has a molecular weight of 276.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone is sourced from PubChem (CID 107937221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).