1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone

C16H22N2O2 — CID 114335682

IUPAC1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone
SMILESNC1CCCN(C(=O)CC2CCCO2)c2ccccc21
InChIInChI=1S/C16H22N2O2/c17-14-7-3-9-18(15-8-2-1-6-13(14)15)16(19)11-12-5-4-10-20-12/h1-2,6,8,12,14H,3-5,7,9-11,17H2
InChIKeyTVJIVLJIGRSHLI-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.38
Rot. Bonds2

About 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone

1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone (PubChem CID 114335682) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone
PubChem CID114335682
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone
SMILESNC1CCCN(C(=O)CC2CCCO2)c2ccccc21
InChIInChI=1S/C16H22N2O2/c17-14-7-3-9-18(15-8-2-1-6-13(14)15)16(19)11-12-5-4-10-20-12/h1-2,6,8,12,14H,3-5,7,9-11,17H2
InChIKeyTVJIVLJIGRSHLI-UHFFFAOYSA-N
XLogP2.38
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-cyclopentylpropan-1-one
CID 114335687
1-(oxolan-2-ylmethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335926
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)-cycloheptylmethanone
CID 114335609
(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-pyridin-4-ylmethanone
CID 114335653
1-[2-(oxolan-2-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167985111
1-[2-(oxolan-2-yl)acetyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902142
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate
CID 56808989
(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone
CID 114824103
1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone
CID 99848700
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2R)-oxolan-2-yl]methylamino]ethanone
CID 1439765
1-(4-amino-3,4-dihydro-2H-quinolin-1-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103555258

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone?
The IUPAC name of 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone (CID 114335682) is 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone.
What is the SMILES notation for 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone?
The canonical SMILES for 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone is NC1CCCN(C(=O)CC2CCCO2)c2ccccc21.
What is the InChIKey of 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone?
The InChIKey is TVJIVLJIGRSHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-14-7-3-9-18(15-8-2-1-6-13(14)15)16(19)11-12-5-4-10-20-12/h1-2,6,8,12,14H,3-5,7,9-11,17H2.
What are the key properties of 1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone?
1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(oxolan-2-yl)ethanone has a molecular weight of 274.36 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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-(oxolan-2-yl)ethanone is sourced from PubChem (CID 114335682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).