ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone

C14H21NO — CID 143511825

IUPACethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
SMILESCC.CC(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C12H15NO.C2H6/c1-10(14)13-8-4-7-11-5-2-3-6-12(11)9-13;1-2/h2-3,5-6H,4,7-9H2,1H3;1-2H3
InChIKeyYSRMFZGYXCFQLP-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.01
Rot. Bonds

About ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone

ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone (PubChem CID 143511825) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone.

Molecular Properties

Compound Nameethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
PubChem CID143511825
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Nameethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
SMILESCC.CC(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C12H15NO.C2H6/c1-10(14)13-8-4-7-11-5-2-3-6-12(11)9-13;1-2/h2-3,5-6H,4,7-9H2,1H3;1-2H3
InChIKeyYSRMFZGYXCFQLP-UHFFFAOYSA-N
XLogP3.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
1-(8-amino-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 70564314
(2-hydroxyphenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63153618
2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetohydrazide
CID 63153884
1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione
CID 63153451
2-(2-aminophenyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63154719
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
(Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one
CID 8003269
4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
CID 63153399

Frequently Asked Questions

What is the IUPAC name of ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The IUPAC name of ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone (CID 143511825) is ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone.
What is the SMILES notation for ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The canonical SMILES for ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone is CC.CC(=O)N1CCCc2ccccc2C1.
What is the InChIKey of ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The InChIKey is YSRMFZGYXCFQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C2H6/c1-10(14)13-8-4-7-11-5-2-3-6-12(11)9-13;1-2/h2-3,5-6H,4,7-9H2,1H3;1-2H3.
What are the key properties of ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone has a molecular weight of 219.33 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone is sourced from PubChem (CID 143511825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).