2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

C15H21NO2 — CID 112691124

IUPAC2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCC(C)OCC(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C15H21NO2/c1-12(2)18-11-15(17)16-9-7-13-5-3-4-6-14(13)8-10-16/h3-6,12H,7-11H2,1-2H3
InChIKeyPRATZXRGIMJCNR-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.04
Rot. Bonds3

About 2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 112691124) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID112691124
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCC(C)OCC(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C15H21NO2/c1-12(2)18-11-15(17)16-9-7-13-5-3-4-6-14(13)8-10-16/h3-6,12H,7-11H2,1-2H3
InChIKeyPRATZXRGIMJCNR-UHFFFAOYSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-methylphenyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 115593324
3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 107030708
methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate
CID 156858154
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-propan-2-yloxyethanone
CID 112602907
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 107905314
1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 115593371
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926753

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 112691124) is 2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is CC(C)OCC(=O)N1CCc2ccccc2CC1.
What is the InChIKey of 2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is PRATZXRGIMJCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12(2)18-11-15(17)16-9-7-13-5-3-4-6-14(13)8-10-16/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 247.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 112691124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).