2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol

C16H23NO3 — CID 169451605

IUPAC2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol
SMILESCNCC(c1ccc(OC)cc1)C1(O)C=CCCC1O
InChIInChI=1S/C16H23NO3/c1-17-11-14(12-6-8-13(20-2)9-7-12)16(19)10-4-3-5-15(16)18/h4,6-10,14-15,17-19H,3,5,11H2,1-2H3
InChIKeyQPIQMABFHQYGJP-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.44
Rot. Bonds5

About 2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol

2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol (PubChem CID 169451605) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol
PubChem CID169451605
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol
SMILESCNCC(c1ccc(OC)cc1)C1(O)C=CCCC1O
InChIInChI=1S/C16H23NO3/c1-17-11-14(12-6-8-13(20-2)9-7-12)16(19)10-4-3-5-15(16)18/h4,6-10,14-15,17-19H,3,5,11H2,1-2H3
InChIKeyQPIQMABFHQYGJP-UHFFFAOYSA-N
XLogP1.44
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol
CID 169451815
1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol
CID 169451476
1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-2-ene-1,2-diol
CID 169451737
2-hydroxy-2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one
CID 169451572
4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one
CID 169451569
2-(4-methoxyphenyl)-N-methyl-2-(2-methylcyclohexyl)oxyethanamine
CID 62107386
3-(4-methoxyphenyl)-N,2-dimethylbutan-1-amine
CID 81016213
2-(cyclobutylamino)-1-(4-methoxyphenyl)ethanol
CID 62414370
1-[[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylcyclohexan-1-ol
CID 65115912
2-(4-methoxyphenyl)-N-methyl-2-(3-methylcyclohexyl)oxyethanamine
CID 62110723
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]cyclohex-2-en-1-ol
CID 70451025
2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methylcyclopropan-1-ol
CID 102346036

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol?
The IUPAC name of 2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol (CID 169451605) is 2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol is CNCC(c1ccc(OC)cc1)C1(O)C=CCCC1O.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol?
The InChIKey is QPIQMABFHQYGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17-11-14(12-6-8-13(20-2)9-7-12)16(19)10-4-3-5-15(16)18/h4,6-10,14-15,17-19H,3,5,11H2,1-2H3.
What are the key properties of 2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol?
2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol has a molecular weight of 277.36 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 169451605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).