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

C16H23NO — CID 146443129

IUPAC2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
SMILESCCC(C)(C)C(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C16H23NO/c1-4-16(2,3)15(18)17-11-7-10-13-8-5-6-9-14(13)12-17/h5-6,8-9H,4,7,10-12H2,1-3H3
InChIKeyWVKIJKPYIUPYQG-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.40
Rot. Bonds2

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

2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one (PubChem CID 146443129) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
PubChem CID146443129
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
SMILESCCC(C)(C)C(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C16H23NO/c1-4-16(2,3)15(18)17-11-7-10-13-8-5-6-9-14(13)12-17/h5-6,8-9H,4,7,10-12H2,1-3H3
InChIKeyWVKIJKPYIUPYQG-UHFFFAOYSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 92299
2-Methyl-N,N-diethylbenzamide
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CID 1491068
Acetamide, N,N-bis(phenylmethyl)-
CID 82657
LOX inhibitor, 13
CID 123131598
3-Methyl-1-[4-(2-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 773338
N-benzyl-N-methyl-3-phenylpropanamide
CID 670103
N-benzyl-N,2,2-trimethylbutanamide
CID 4634732
2,2-Dimethyl-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 60723604
1-(4-Benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide
CID 71524039
N-[(2-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446659

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one?
The IUPAC name of 2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one (CID 146443129) is 2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one is CCC(C)(C)C(=O)N1CCCc2ccccc2C1.
What is the InChIKey of 2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one?
The InChIKey is WVKIJKPYIUPYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-4-16(2,3)15(18)17-11-7-10-13-8-5-6-9-14(13)12-17/h5-6,8-9H,4,7,10-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one?
2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one is sourced from PubChem (CID 146443129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).