2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol

C10H19NO2 — CID 65312294

IUPAC2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol
SMILESOCC(CO)NCC1CC=CCC1
InChIInChI=1S/C10H19NO2/c12-7-10(8-13)11-6-9-4-2-1-3-5-9/h1-2,9-13H,3-8H2
InChIKeyQBYJGZQFKOQZLL-UHFFFAOYSA-N
MW185.27 g/mol
LogP0.29
Rot. Bonds5

About 2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol

2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol (PubChem CID 65312294) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol
PubChem CID65312294
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol
SMILESOCC(CO)NCC1CC=CCC1
InChIInChI=1S/C10H19NO2/c12-7-10(8-13)11-6-9-4-2-1-3-5-9/h1-2,9-13H,3-8H2
InChIKeyQBYJGZQFKOQZLL-UHFFFAOYSA-N
XLogP0.29
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.29
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 2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol?
The IUPAC name of 2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol (CID 65312294) is 2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol.
What is the SMILES notation for 2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol?
The canonical SMILES for 2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol is OCC(CO)NCC1CC=CCC1.
What is the InChIKey of 2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol?
The InChIKey is QBYJGZQFKOQZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c12-7-10(8-13)11-6-9-4-2-1-3-5-9/h1-2,9-13H,3-8H2.
What are the key properties of 2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol?
2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol has a molecular weight of 185.27 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-en-1-ylmethylamino)propane-1,3-diol is sourced from PubChem (CID 65312294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).