(E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol

C15H23NO3 — CID 20656183

IUPAC(E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol
SMILESCOC/C=C/C(C(O)CO)N(C)Cc1ccccc1
InChIInChI=1S/C15H23NO3/c1-16(11-13-7-4-3-5-8-13)14(15(18)12-17)9-6-10-19-2/h3-9,14-15,17-18H,10-12H2,1-2H3/b9-6+
InChIKeyHSYZNHOXFAXUBU-RMKNXTFCSA-N
MW265.35 g/mol
LogP1.04
Rot. Bonds8

About (E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol

(E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol (PubChem CID 20656183) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol.

Molecular Properties

Compound Name(E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol
PubChem CID20656183
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol
SMILESCOC/C=C/C(C(O)CO)N(C)Cc1ccccc1
InChIInChI=1S/C15H23NO3/c1-16(11-13-7-4-3-5-8-13)14(15(18)12-17)9-6-10-19-2/h3-9,14-15,17-18H,10-12H2,1-2H3/b9-6+
InChIKeyHSYZNHOXFAXUBU-RMKNXTFCSA-N
XLogP1.04
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol?
The IUPAC name of (E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol (CID 20656183) is (E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol.
What is the SMILES notation for (E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol?
The canonical SMILES for (E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol is COC/C=C/C(C(O)CO)N(C)Cc1ccccc1.
What is the InChIKey of (E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol?
The InChIKey is HSYZNHOXFAXUBU-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H23NO3/c1-16(11-13-7-4-3-5-8-13)14(15(18)12-17)9-6-10-19-2/h3-9,14-15,17-18H,10-12H2,1-2H3/b9-6+.
What are the key properties of (E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol?
(E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol has a molecular weight of 265.35 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol is sourced from PubChem (CID 20656183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).