3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen

C15H31NO — CID 156744238

IUPAC3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen
SMILESCC.CCCC(CNC1CC=CCC1)C(C)=O.[H][H]
InChIInChI=1S/C13H23NO.C2H6.H2/c1-3-7-12(11(2)15)10-14-13-8-5-4-6-9-13;1-2;/h4-5,12-14H,3,6-10H2,1-2H3;1-2H3;1H
InChIKeyXXIZECADABMEEA-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.96
Rot. Bonds6

About 3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen

3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen (PubChem CID 156744238) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is 3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen
PubChem CID156744238
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Name3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen
SMILESCC.CCCC(CNC1CC=CCC1)C(C)=O.[H][H]
InChIInChI=1S/C13H23NO.C2H6.H2/c1-3-7-12(11(2)15)10-14-13-8-5-4-6-9-13;1-2;/h4-5,12-14H,3,6-10H2,1-2H3;1-2H3;1H
InChIKeyXXIZECADABMEEA-UHFFFAOYSA-N
XLogP3.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,3R)-6-(methylamino)-3-(2-methylpropyl)hex-4-en-2-one
CID 58143625
(5E)-5-ethylidene-2,3,4a,7a-tetrahydro-1H-cyclopenta[b]pyridin-4-one
CID 164671295
N-(1-fluoropropan-2-yl)cyclohex-3-ene-1-carboxamide
CID 130611470
5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one
CID 11646865
5-[1-(Ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
CID 18320065
4,4-Dimethyl-6-methylidene-5-(propylamino)cyclohex-2-en-1-one
CID 18320186
5-(Ethylamino)-4,4-dimethylcyclohex-2-en-1-one
CID 18320196
6-[1-(Ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
CID 18320254
6-(Ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320278
5-[1-(Ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320344
4,4-Dimethyl-5-(propylamino)cyclohex-2-en-1-one
CID 18320372
4,4-Dimethyl-6-(methylaminomethyl)cyclohex-2-en-1-one
CID 18320433

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen?
The IUPAC name of 3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen (CID 156744238) is 3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen.
What is the SMILES notation for 3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen?
The canonical SMILES for 3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen is CC.CCCC(CNC1CC=CCC1)C(C)=O.[H][H].
What is the InChIKey of 3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen?
The InChIKey is XXIZECADABMEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO.C2H6.H2/c1-3-7-12(11(2)15)10-14-13-8-5-4-6-9-13;1-2;/h4-5,12-14H,3,6-10H2,1-2H3;1-2H3;1H.
What are the key properties of 3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen?
3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen has a molecular weight of 241.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclohex-3-en-1-ylamino)methyl]hexan-2-one;ethane;molecular hydrogen is sourced from PubChem (CID 156744238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).