2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one

C15H29NO — CID 62612029

IUPAC2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(CN(CC)C(C)CC)C1
InChIInChI=1S/C15H29NO/c1-5-12(4)16(7-3)11-14-10-13(6-2)8-9-15(14)17/h12-14H,5-11H2,1-4H3
InChIKeyPSOXWUUESODMEA-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.50
Rot. Bonds6

About 2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one

2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one (PubChem CID 62612029) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one
PubChem CID62612029
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(CN(CC)C(C)CC)C1
InChIInChI=1S/C15H29NO/c1-5-12(4)16(7-3)11-14-10-13(6-2)8-9-15(14)17/h12-14H,5-11H2,1-4H3
InChIKeyPSOXWUUESODMEA-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one?
The IUPAC name of 2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one (CID 62612029) is 2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one.
What is the SMILES notation for 2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one?
The canonical SMILES for 2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one is CCC1CCC(=O)C(CN(CC)C(C)CC)C1.
What is the InChIKey of 2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one?
The InChIKey is PSOXWUUESODMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-5-12(4)16(7-3)11-14-10-13(6-2)8-9-15(14)17/h12-14H,5-11H2,1-4H3.
What are the key properties of 2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one?
2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one has a molecular weight of 239.40 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butan-2-yl(ethyl)amino]methyl]-4-ethylcyclohexan-1-one is sourced from PubChem (CID 62612029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).