1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one

C16H24N2O — CID 114335617

IUPAC1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CCCC(N)c2ccccc21
InChIInChI=1S/C16H24N2O/c1-11(2)12(3)16(19)18-10-6-8-14(17)13-7-4-5-9-15(13)18/h4-5,7,9,11-12,14H,6,8,10,17H2,1-3H3
InChIKeyJVROVJZAEFJSEJ-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.11
Rot. Bonds2

About 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one

1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one (PubChem CID 114335617) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one
PubChem CID114335617
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CCCC(N)c2ccccc21
InChIInChI=1S/C16H24N2O/c1-11(2)12(3)16(19)18-10-6-8-14(17)13-7-4-5-9-15(13)18/h4-5,7,9,11-12,14H,6,8,10,17H2,1-3H3
InChIKeyJVROVJZAEFJSEJ-UHFFFAOYSA-N
XLogP3.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cycloheptylmethanone
CID 114335609
2-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 114336036
1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone
CID 114335676
(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone
CID 114824103
1-(4-amino-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 59657880
(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-pyridin-4-ylmethanone
CID 114335653
1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-cyclopentylpropan-1-one
CID 114335687
3-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanamide
CID 114336013
2-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-ethylpropanamide
CID 114336132
1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone
CID 114335682
1-butan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336030
1-(3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335975

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one?
The IUPAC name of 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one (CID 114335617) is 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one is CC(C)C(C)C(=O)N1CCCC(N)c2ccccc21.
What is the InChIKey of 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one?
The InChIKey is JVROVJZAEFJSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-11(2)12(3)16(19)18-10-6-8-14(17)13-7-4-5-9-15(13)18/h4-5,7,9,11-12,14H,6,8,10,17H2,1-3H3.
What are the key properties of 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one?
1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one has a molecular weight of 260.38 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one is sourced from PubChem (CID 114335617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).