1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone

C12H17NO — CID 143191575

IUPAC1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone
SMILESCCC1=CC(C)(C)C=CN=C1C(C)=O
InChIInChI=1S/C12H17NO/c1-5-10-8-12(3,4)6-7-13-11(10)9(2)14/h6-8H,5H2,1-4H3
InChIKeyWBSYNZZDDFKCSY-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.91
Rot. Bonds2

About 1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone

1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone (PubChem CID 143191575) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone
PubChem CID143191575
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone
SMILESCCC1=CC(C)(C)C=CN=C1C(C)=O
InChIInChI=1S/C12H17NO/c1-5-10-8-12(3,4)6-7-13-11(10)9(2)14/h6-8H,5H2,1-4H3
InChIKeyWBSYNZZDDFKCSY-UHFFFAOYSA-N
XLogP2.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-4-[(Z)-but-1-enyl]iminohept-5-en-3-one
CID 89298368
1-(5-Ethyl-2,3-dihydropyridin-6-yl)ethanone
CID 91357305
5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one
CID 129090702
3-Ethenylimino-5-methylhex-4-en-2-one
CID 129090965
(2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one
CID 139563451
4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one
CID 143186993
1-(5,5-Dimethyl-3-propylazepin-2-yl)ethanone
CID 143191648
4,4-dimethyl-7,8-dihydro-6H-1-benzazepin-9-one
CID 143191655
1-(3,5,5-Trimethylazepin-2-yl)ethanone
CID 143290215
5,5-Dimethyl-3-propylazepine-2-carbonyl iodide
CID 163769429
7,9-Dihydro-1-benzazepin-8-one
CID 172838380
2-Prop-1-en-2-ylazepin-3-one
CID 174471172

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone?
The IUPAC name of 1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone (CID 143191575) is 1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone.
What is the SMILES notation for 1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone?
The canonical SMILES for 1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone is CCC1=CC(C)(C)C=CN=C1C(C)=O.
What is the InChIKey of 1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone?
The InChIKey is WBSYNZZDDFKCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-5-10-8-12(3,4)6-7-13-11(10)9(2)14/h6-8H,5H2,1-4H3.
What are the key properties of 1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone?
1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone has a molecular weight of 191.27 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-5,5-dimethylazepin-2-yl)ethanone is sourced from PubChem (CID 143191575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).