1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone

C13H19NO — CID 143191648

IUPAC1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone
SMILESCCCC1=CC(C)(C)C=CN=C1C(C)=O
InChIInChI=1S/C13H19NO/c1-5-6-11-9-13(3,4)7-8-14-12(11)10(2)15/h7-9H,5-6H2,1-4H3
InChIKeyNRBJIINVEINOLT-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.30
Rot. Bonds3

About 1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone

1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone (PubChem CID 143191648) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone.

Molecular Properties

Compound Name1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone
PubChem CID143191648
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone
SMILESCCCC1=CC(C)(C)C=CN=C1C(C)=O
InChIInChI=1S/C13H19NO/c1-5-6-11-9-13(3,4)7-8-14-12(11)10(2)15/h7-9H,5-6H2,1-4H3
InChIKeyNRBJIINVEINOLT-UHFFFAOYSA-N
XLogP3.30
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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-(3-Ethyl-5,5-dimethylazepin-2-yl)ethanone
CID 143191575
4,4-dimethyl-7,8-dihydro-6H-1-benzazepin-9-one
CID 143191655
1-(3,5,5-Trimethylazepin-2-yl)ethanone
CID 143290215
5,5,9,9-Tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one
CID 143290234
5,5-Dimethyl-3-propylazepine-2-carbonyl iodide
CID 163769429
7,9-Dihydro-1-benzazepin-8-one
CID 172838380

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone?
The IUPAC name of 1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone (CID 143191648) is 1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone.
What is the SMILES notation for 1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone?
The canonical SMILES for 1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone is CCCC1=CC(C)(C)C=CN=C1C(C)=O.
What is the InChIKey of 1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone?
The InChIKey is NRBJIINVEINOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-6-11-9-13(3,4)7-8-14-12(11)10(2)15/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone?
1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone has a molecular weight of 205.30 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-3-propylazepin-2-yl)ethanone is sourced from PubChem (CID 143191648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).