1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone

C10H15NO — CID 144788866

IUPAC1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone
SMILESCC(=O)C1=CC(C)CC(C)N=C1
InChIInChI=1S/C10H15NO/c1-7-4-8(2)11-6-10(5-7)9(3)12/h5-8H,4H2,1-3H3
InChIKeySJGAPYBHXUCUPO-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.00
Rot. Bonds1

About 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone

1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone (PubChem CID 144788866) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone
PubChem CID144788866
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone
SMILESCC(=O)C1=CC(C)CC(C)N=C1
InChIInChI=1S/C10H15NO/c1-7-4-8(2)11-6-10(5-7)9(3)12/h5-8H,4H2,1-3H3
InChIKeySJGAPYBHXUCUPO-UHFFFAOYSA-N
XLogP2.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone?
The IUPAC name of 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone (CID 144788866) is 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone.
What is the SMILES notation for 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone?
The canonical SMILES for 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone is CC(=O)C1=CC(C)CC(C)N=C1.
What is the InChIKey of 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone?
The InChIKey is SJGAPYBHXUCUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-7-4-8(2)11-6-10(5-7)9(3)12/h5-8H,4H2,1-3H3.
What are the key properties of 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone?
1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone has a molecular weight of 165.24 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-6-yl)ethanone is sourced from PubChem (CID 144788866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).