1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone

C14H19NO — CID 118681307

IUPAC1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone
SMILESCC(=O)c1ccc2c(c1C)CCN(C)CC2
InChIInChI=1S/C14H19NO/c1-10-13(11(2)16)5-4-12-6-8-15(3)9-7-14(10)12/h4-5H,6-9H2,1-3H3
InChIKeyOAQGOORQGHZGGZ-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.23
Rot. Bonds1

About 1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone

1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone (PubChem CID 118681307) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone.

Molecular Properties

Compound Name1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone
PubChem CID118681307
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone
SMILESCC(=O)c1ccc2c(c1C)CCN(C)CC2
InChIInChI=1S/C14H19NO/c1-10-13(11(2)16)5-4-12-6-8-15(3)9-7-14(10)12/h4-5H,6-9H2,1-3H3
InChIKeyOAQGOORQGHZGGZ-UHFFFAOYSA-N
XLogP2.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone?
The IUPAC name of 1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone (CID 118681307) is 1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone.
What is the SMILES notation for 1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone?
The canonical SMILES for 1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone is CC(=O)c1ccc2c(c1C)CCN(C)CC2.
What is the InChIKey of 1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone?
The InChIKey is OAQGOORQGHZGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-10-13(11(2)16)5-4-12-6-8-15(3)9-7-14(10)12/h4-5H,6-9H2,1-3H3.
What are the key properties of 1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone?
1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone has a molecular weight of 217.31 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone is sourced from PubChem (CID 118681307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).