3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one

C14H21NO — CID 14400454

IUPAC3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one
SMILESO=C1C=C(NCCC2=CCCCC2)CCC1
InChIInChI=1S/C14H21NO/c16-14-8-4-7-13(11-14)15-10-9-12-5-2-1-3-6-12/h5,11,15H,1-4,6-10H2
InChIKeyXBVBSLKPVMZUTN-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.10
Rot. Bonds4

About 3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one

3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one (PubChem CID 14400454) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one
PubChem CID14400454
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one
SMILESO=C1C=C(NCCC2=CCCCC2)CCC1
InChIInChI=1S/C14H21NO/c16-14-8-4-7-13(11-14)15-10-9-12-5-2-1-3-6-12/h5,11,15H,1-4,6-10H2
InChIKeyXBVBSLKPVMZUTN-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one (CID 14400454) is 3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one is O=C1C=C(NCCC2=CCCCC2)CCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one?
The InChIKey is XBVBSLKPVMZUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c16-14-8-4-7-13(11-14)15-10-9-12-5-2-1-3-6-12/h5,11,15H,1-4,6-10H2.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one?
3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one has a molecular weight of 219.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethylamino]cyclohex-2-en-1-one is sourced from PubChem (CID 14400454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).