2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one

C15H22N2O — CID 113422900

IUPAC2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCNCC(C)CN1CCCc2ccccc2C1=O
InChIInChI=1S/C15H22N2O/c1-12(10-16-2)11-17-9-5-7-13-6-3-4-8-14(13)15(17)18/h3-4,6,8,12,16H,5,7,9-11H2,1-2H3
InChIKeyFXYKTWUUIMJAOU-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.93
Rot. Bonds4

About 2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one

2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 113422900) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID113422900
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCNCC(C)CN1CCCc2ccccc2C1=O
InChIInChI=1S/C15H22N2O/c1-12(10-16-2)11-17-9-5-7-13-6-3-4-8-14(13)15(17)18/h3-4,6,8,12,16H,5,7,9-11H2,1-2H3
InChIKeyFXYKTWUUIMJAOU-UHFFFAOYSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
N,2-dimethyl-3-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)propan-1-amine
CID 24035
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422849
2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525240
2-[2-(2-methylpropoxy)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 106458025
2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525195
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917
2,2-dimethyl-3-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)propanehydrazide
CID 104526869
4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile
CID 113422827
2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525226
2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide
CID 104526742

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 113422900) is 2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one is CNCC(C)CN1CCCc2ccccc2C1=O.
What is the InChIKey of 2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is FXYKTWUUIMJAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12(10-16-2)11-17-9-5-7-13-6-3-4-8-14(13)15(17)18/h3-4,6,8,12,16H,5,7,9-11H2,1-2H3.
What are the key properties of 2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one?
2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 246.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 113422900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).