5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one

C16H21NO2 — CID 6946965

IUPAC5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C/C(=N\C[C@H](O)c2ccccc2)C1
InChIInChI=1S/C16H21NO2/c1-16(2)9-13(8-14(18)10-16)17-11-15(19)12-6-4-3-5-7-12/h3-7,15,19H,8-11H2,1-2H3/b17-13+/t15-/m0/s1
InChIKeyNZFCNXPBPBZGBZ-XOAFGZPJSA-N
MW259.35 g/mol
LogP2.94
Rot. Bonds3

About 5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one

5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one (PubChem CID 6946965) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one
PubChem CID6946965
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C/C(=N\C[C@H](O)c2ccccc2)C1
InChIInChI=1S/C16H21NO2/c1-16(2)9-13(8-14(18)10-16)17-11-15(19)12-6-4-3-5-7-12/h3-7,15,19H,8-11H2,1-2H3/b17-13+/t15-/m0/s1
InChIKeyNZFCNXPBPBZGBZ-XOAFGZPJSA-N
XLogP2.94
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one with MolForge

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Related Compounds

3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135873468
3,3-dimethyl-5-[[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methylimino]cyclohexan-1-one
CID 7023874
N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-hydroxybenzamide
CID 5183767
6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one
CID 137271998
5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide
CID 67719434
4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one
CID 21205161
2-[bis(methylsulfanyl)methylideneamino]-1-phenylethanol
CID 101052436
3-(2-hydroxy-2-phenylethyl)-2,2,6,6-tetramethylpiperidin-4-one
CID 11140338
(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135759638
(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795
3-bromo-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide
CID 769816
1-phenylpropan-1-ol;zirconium
CID 177444291

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one?
The IUPAC name of 5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one (CID 6946965) is 5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one.
What is the SMILES notation for 5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one?
The canonical SMILES for 5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one is CC1(C)CC(=O)C/C(=N\C[C@H](O)c2ccccc2)C1.
What is the InChIKey of 5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one?
The InChIKey is NZFCNXPBPBZGBZ-XOAFGZPJSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2)9-13(8-14(18)10-16)17-11-15(19)12-6-4-3-5-7-12/h3-7,15,19H,8-11H2,1-2H3/b17-13+/t15-/m0/s1.
What are the key properties of 5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one?
5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-hydroxy-2-phenylethyl]imino-3,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 6946965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).