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

C9H17NO2 — CID 70601267

IUPAC(1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol
SMILESCNCCC1=CC[C@H](O)[C@H](O)C1
InChIInChI=1S/C9H17NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2,8-12H,3-6H2,1H3/t8-,9+/m0/s1
InChIKeyQDQCXUZZSYUELE-DTWKUNHWSA-N
MW171.24 g/mol
LogP0.04
Rot. Bonds3

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

(1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol (PubChem CID 70601267) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol
PubChem CID70601267
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol
SMILESCNCCC1=CC[C@H](O)[C@H](O)C1
InChIInChI=1S/C9H17NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2,8-12H,3-6H2,1H3/t8-,9+/m0/s1
InChIKeyQDQCXUZZSYUELE-DTWKUNHWSA-N
XLogP0.04
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.04
H-Bond Donors ≤ 53
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 (1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol?
The IUPAC name of (1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol (CID 70601267) is (1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol.
What is the SMILES notation for (1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol?
The canonical SMILES for (1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol is CNCCC1=CC[C@H](O)[C@H](O)C1.
What is the InChIKey of (1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol?
The InChIKey is QDQCXUZZSYUELE-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2,8-12H,3-6H2,1H3/t8-,9+/m0/s1.
What are the key properties of (1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol?
(1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol has a molecular weight of 171.24 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4-[2-(methylamino)ethyl]cyclohex-4-ene-1,2-diol is sourced from PubChem (CID 70601267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).