ethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one

C16H23NO2 — CID 67610657

IUPACethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one
SMILESC=C.CNCc1ccc(C2CC(O)CCC2=O)cc1
InChIInChI=1S/C14H19NO2.C2H4/c1-15-9-10-2-4-11(5-3-10)13-8-12(16)6-7-14(13)17;1-2/h2-5,12-13,15-16H,6-9H2,1H3;1-2H2
InChIKeyCOSSFAAPTSACLW-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.41
Rot. Bonds3

About ethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one

ethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one (PubChem CID 67610657) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Nameethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one
PubChem CID67610657
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nameethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one
SMILESC=C.CNCc1ccc(C2CC(O)CCC2=O)cc1
InChIInChI=1S/C14H19NO2.C2H4/c1-15-9-10-2-4-11(5-3-10)13-8-12(16)6-7-14(13)17;1-2/h2-5,12-13,15-16H,6-9H2,1H3;1-2H2
InChIKeyCOSSFAAPTSACLW-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 ethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one?
The IUPAC name of ethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one (CID 67610657) is ethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for ethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for ethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one is C=C.CNCc1ccc(C2CC(O)CCC2=O)cc1.
What is the InChIKey of ethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one?
The InChIKey is COSSFAAPTSACLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.C2H4/c1-15-9-10-2-4-11(5-3-10)13-8-12(16)6-7-14(13)17;1-2/h2-5,12-13,15-16H,6-9H2,1H3;1-2H2.
What are the key properties of ethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one?
ethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one has a molecular weight of 261.37 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 67610657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).