3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one

C16H23NO — CID 63152667

IUPAC3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one
SMILESCC(C)(C)C(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C16H23NO/c1-16(2,3)15(18)12-17-10-6-9-13-7-4-5-8-14(13)11-17/h4-5,7-8H,6,9-12H2,1-3H3
InChIKeyFEDZNMAFWBBDCX-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.05
Rot. Bonds2

About 3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one

3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one (PubChem CID 63152667) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one
PubChem CID63152667
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one
SMILESCC(C)(C)C(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C16H23NO/c1-16(2,3)15(18)12-17-10-6-9-13-7-4-5-8-14(13)11-17/h4-5,7-8H,6,9-12H2,1-3H3
InChIKeyFEDZNMAFWBBDCX-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one (CID 63152667) is 3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one is CC(C)(C)C(=O)CN1CCCc2ccccc2C1.
What is the InChIKey of 3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one?
The InChIKey is FEDZNMAFWBBDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-16(2,3)15(18)12-17-10-6-9-13-7-4-5-8-14(13)11-17/h4-5,7-8H,6,9-12H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one?
3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one has a molecular weight of 245.37 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one is sourced from PubChem (CID 63152667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).