1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen

C15H31NO — CID 143594251

IUPAC1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen
SMILESCC.CC.CNCC(=O)C1=CC(C)C(C)C=C1.[H][H]
InChIInChI=1S/C11H17NO.2C2H6.H2/c1-8-4-5-10(6-9(8)2)11(13)7-12-3;2*1-2;/h4-6,8-9,12H,7H2,1-3H3;2*1-2H3;1H
InChIKeyLYBFJAAPEPQHGL-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.84
Rot. Bonds3

About 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen

1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen (PubChem CID 143594251) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen
PubChem CID143594251
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Name1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen
SMILESCC.CC.CNCC(=O)C1=CC(C)C(C)C=C1.[H][H]
InChIInChI=1S/C11H17NO.2C2H6.H2/c1-8-4-5-10(6-9(8)2)11(13)7-12-3;2*1-2;/h4-6,8-9,12H,7H2,1-3H3;2*1-2H3;1H
InChIKeyLYBFJAAPEPQHGL-UHFFFAOYSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen?
The IUPAC name of 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen (CID 143594251) is 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen.
What is the SMILES notation for 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen?
The canonical SMILES for 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen is CC.CC.CNCC(=O)C1=CC(C)C(C)C=C1.[H][H].
What is the InChIKey of 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen?
The InChIKey is LYBFJAAPEPQHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.2C2H6.H2/c1-8-4-5-10(6-9(8)2)11(13)7-12-3;2*1-2;/h4-6,8-9,12H,7H2,1-3H3;2*1-2H3;1H.
What are the key properties of 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen?
1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen has a molecular weight of 241.42 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen is sourced from PubChem (CID 143594251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).