3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one

C17H21NO2 — CID 2866426

IUPAC3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one
SMILESO=C1C=C(NCC2CCCO2)CC(c2ccccc2)C1
InChIInChI=1S/C17H21NO2/c19-16-10-14(13-5-2-1-3-6-13)9-15(11-16)18-12-17-7-4-8-20-17/h1-3,5-6,11,14,17-18H,4,7-10,12H2
InChIKeyPUIXCYCVBUMQNS-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.79
Rot. Bonds4

About 3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one

3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one (PubChem CID 2866426) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one
PubChem CID2866426
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one
SMILESO=C1C=C(NCC2CCCO2)CC(c2ccccc2)C1
InChIInChI=1S/C17H21NO2/c19-16-10-14(13-5-2-1-3-6-13)9-15(11-16)18-12-17-7-4-8-20-17/h1-3,5-6,11,14,17-18H,4,7-10,12H2
InChIKeyPUIXCYCVBUMQNS-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one (CID 2866426) is 3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one is O=C1C=C(NCC2CCCO2)CC(c2ccccc2)C1.
What is the InChIKey of 3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one?
The InChIKey is PUIXCYCVBUMQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c19-16-10-14(13-5-2-1-3-6-13)9-15(11-16)18-12-17-7-4-8-20-17/h1-3,5-6,11,14,17-18H,4,7-10,12H2.
What are the key properties of 3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one?
3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one has a molecular weight of 271.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethylamino)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 2866426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).