(1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol

C10H19NO2 — CID 54092691

IUPAC(1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol
SMILESCN(C)CCC1=CC[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C10H19NO2/c1-11(2)6-5-8-3-4-9(12)10(13)7-8/h3,9-10,12-13H,4-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyMUYOTZMDWBKXOU-ZJUUUORDSA-N
MW185.27 g/mol
LogP0.38
Rot. Bonds3

About (1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol

(1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol (PubChem CID 54092691) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol
PubChem CID54092691
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol
SMILESCN(C)CCC1=CC[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C10H19NO2/c1-11(2)6-5-8-3-4-9(12)10(13)7-8/h3,9-10,12-13H,4-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyMUYOTZMDWBKXOU-ZJUUUORDSA-N
XLogP0.38
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.38
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 (1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol?
The IUPAC name of (1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol (CID 54092691) is (1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol.
What is the SMILES notation for (1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol?
The canonical SMILES for (1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol is CN(C)CCC1=CC[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol?
The InChIKey is MUYOTZMDWBKXOU-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H19NO2/c1-11(2)6-5-8-3-4-9(12)10(13)7-8/h3,9-10,12-13H,4-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol?
(1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol has a molecular weight of 185.27 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-4-[2-(dimethylamino)ethyl]cyclohex-4-ene-1,2-diol is sourced from PubChem (CID 54092691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).