(2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine

C14H28N2O — CID 176612802

IUPAC(2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine
SMILESC=C[C@]1(N)[C@H](C(C)C)O[C@H](CC(C)C)[C@@H]1NC
InChIInChI=1S/C14H28N2O/c1-7-14(15)12(16-6)11(8-9(2)3)17-13(14)10(4)5/h7,9-13,16H,1,8,15H2,2-6H3/t11-,12+,13+,14-/m1/s1
InChIKeyMIBNSUSWNMCCDI-ZOBORPQBSA-N
MW240.39 g/mol
LogP1.93
Rot. Bonds5

About (2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine

(2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine (PubChem CID 176612802) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is (2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine.

Molecular Properties

Compound Name(2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine
PubChem CID176612802
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name(2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine
SMILESC=C[C@]1(N)[C@H](C(C)C)O[C@H](CC(C)C)[C@@H]1NC
InChIInChI=1S/C14H28N2O/c1-7-14(15)12(16-6)11(8-9(2)3)17-13(14)10(4)5/h7,9-13,16H,1,8,15H2,2-6H3/t11-,12+,13+,14-/m1/s1
InChIKeyMIBNSUSWNMCCDI-ZOBORPQBSA-N
XLogP1.93
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.93
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 (2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
The IUPAC name of (2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine (CID 176612802) is (2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine.
What is the SMILES notation for (2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
The canonical SMILES for (2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine is C=C[C@]1(N)[C@H](C(C)C)O[C@H](CC(C)C)[C@@H]1NC.
What is the InChIKey of (2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
The InChIKey is MIBNSUSWNMCCDI-ZOBORPQBSA-N. The full InChI is InChI=1S/C14H28N2O/c1-7-14(15)12(16-6)11(8-9(2)3)17-13(14)10(4)5/h7,9-13,16H,1,8,15H2,2-6H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine?
(2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine has a molecular weight of 240.39 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-3-ethenyl-4-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine is sourced from PubChem (CID 176612802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).