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

C17H25NO3 — CID 169451815

IUPAC2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol
SMILESCOc1ccc(C(CN(C)C)C2(O)C=CCCC2O)cc1
InChIInChI=1S/C17H25NO3/c1-18(2)12-15(13-7-9-14(21-3)10-8-13)17(20)11-5-4-6-16(17)19/h5,7-11,15-16,19-20H,4,6,12H2,1-3H3
InChIKeyADQBLSIRWZATMW-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.78
Rot. Bonds5

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

2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol (PubChem CID 169451815) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol
PubChem CID169451815
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol
SMILESCOc1ccc(C(CN(C)C)C2(O)C=CCCC2O)cc1
InChIInChI=1S/C17H25NO3/c1-18(2)12-15(13-7-9-14(21-3)10-8-13)17(20)11-5-4-6-16(17)19/h5,7-11,15-16,19-20H,4,6,12H2,1-3H3
InChIKeyADQBLSIRWZATMW-UHFFFAOYSA-N
XLogP1.78
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol
CID 169451605
bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
CID 68818348
3,3,4,4,5,5-hexadeuterio-1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 45040682
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane
CID 158593799
1-[1-(4-methoxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 59838669
1-[(1R)-2-(dimethylamino)-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 25225533
2-(1-ethoxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine
CID 68868814
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;4-[1-(1-hydroxycyclohexyl)butyl]phenol;1-[1-(4-methoxyphenyl)butyl]cyclohexan-1-ol
CID 159437674
1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol
CID 169451476
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
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11202205

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol?
The IUPAC name of 2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol (CID 169451815) is 2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol.
What is the SMILES notation for 2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol?
The canonical SMILES for 2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol is COc1ccc(C(CN(C)C)C2(O)C=CCCC2O)cc1.
What is the InChIKey of 2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol?
The InChIKey is ADQBLSIRWZATMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-18(2)12-15(13-7-9-14(21-3)10-8-13)17(20)11-5-4-6-16(17)19/h5,7-11,15-16,19-20H,4,6,12H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol?
2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol has a molecular weight of 291.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 169451815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).