4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one

C12H21NO — CID 123400699

IUPAC4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one
SMILESCNC(CC(C)C)C1C=CC(=O)CC1
InChIInChI=1S/C12H21NO/c1-9(2)8-12(13-3)10-4-6-11(14)7-5-10/h4,6,9-10,12-13H,5,7-8H2,1-3H3
InChIKeyGQZUNKCNWLITFF-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.16
Rot. Bonds4

About 4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one

4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one (PubChem CID 123400699) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one
PubChem CID123400699
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one
SMILESCNC(CC(C)C)C1C=CC(=O)CC1
InChIInChI=1S/C12H21NO/c1-9(2)8-12(13-3)10-4-6-11(14)7-5-10/h4,6,9-10,12-13H,5,7-8H2,1-3H3
InChIKeyGQZUNKCNWLITFF-UHFFFAOYSA-N
XLogP2.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2E,6E,10R,11R)-10-(butylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 46934066
2-Oxo-8-aza-bicyclo oct-3-ene
CID 172965097
1-(6-Azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one
CID 12036866
3-[1-(Ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320203
1,3,4,7,8,8a-Hexahydro-3-methyl-6(2H)-isoquinolinone
CID 22161705
2,3,4,4a,5,6,6a,10-octahydro-1H-benzo[f]quinolin-7-one
CID 57245659
4,4-Bis[2-(ethylamino)propyl]-6-methylidenecyclohex-2-en-1-one
CID 57258674
4,4-Bis[2-(ethylamino)propyl]cyclohex-2-en-1-one
CID 57314224
1-[(1R,4Z)-8-(methylamino)cyclooct-4-en-1-yl]ethanone
CID 58855621
1-[(4Z,8R)-8-(methylamino)cyclooct-4-en-1-yl]ethanone
CID 58855645
(E,4S,5R,6R)-2,5,6-trimethyl-4-(methylamino)dec-8-en-3-one
CID 60126578
1-(8-Cyclooct-2-en-1-yl-1,2,3,4,5,8-hexahydroazocin-6-yl)propan-1-one
CID 67843559

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one?
The IUPAC name of 4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one (CID 123400699) is 4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one is CNC(CC(C)C)C1C=CC(=O)CC1.
What is the InChIKey of 4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one?
The InChIKey is GQZUNKCNWLITFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(2)8-12(13-3)10-4-6-11(14)7-5-10/h4,6,9-10,12-13H,5,7-8H2,1-3H3.
What are the key properties of 4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one?
4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-1-(methylamino)butyl]cyclohex-2-en-1-one is sourced from PubChem (CID 123400699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).