1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane

C12H21NO — CID 144788850

IUPAC1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane
SMILESCC.CC(=O)C1=CC=NC(C)CC1C
InChIInChI=1S/C10H15NO.C2H6/c1-7-6-8(2)11-5-4-10(7)9(3)12;1-2/h4-5,7-8H,6H2,1-3H3;1-2H3
InChIKeyRXAHNRRFYGAKKT-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.03
Rot. Bonds1

About 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane

1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane (PubChem CID 144788850) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane.

Molecular Properties

Compound Name1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane
PubChem CID144788850
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane
SMILESCC.CC(=O)C1=CC=NC(C)CC1C
InChIInChI=1S/C10H15NO.C2H6/c1-7-6-8(2)11-5-4-10(7)9(3)12;1-2/h4-5,7-8H,6H2,1-3H3;1-2H3
InChIKeyRXAHNRRFYGAKKT-UHFFFAOYSA-N
XLogP3.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone
CID 130445398
5-acetyl-4-methyl-3,4-dihydro-1H-pyridin-2-one
CID 2751318
2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid
CID 146439704
2,5-dimethyl-3,4-dihydro-2H-azepine
CID 91410236
(3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione
CID 131020230
1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone
CID 89028760
1-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)ethanone
CID 57231171
(3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide
CID 175863441
(3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid
CID 167466408
1-(2-acetylcyclopenta-2,4-dien-1-yl)ethanone
CID 13152392
1-[4-[(4-acetyl-6-methylcyclohexa-1,3-dien-1-yl)-methylamino]-5-methylcyclohexa-1,3-dien-1-yl]ethanone
CID 139438563
1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone
CID 12637247

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane?
The IUPAC name of 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane (CID 144788850) is 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane.
What is the SMILES notation for 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane?
The canonical SMILES for 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane is CC.CC(=O)C1=CC=NC(C)CC1C.
What is the InChIKey of 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane?
The InChIKey is RXAHNRRFYGAKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO.C2H6/c1-7-6-8(2)11-5-4-10(7)9(3)12;1-2/h4-5,7-8H,6H2,1-3H3;1-2H3.
What are the key properties of 1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane?
1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane has a molecular weight of 195.31 g/mol, XLogP of 3.03, 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-5-yl)ethanone;ethane is sourced from PubChem (CID 144788850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).