(2S,3R,4R,5R)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine

C15H28N2O — CID 176613034

IUPAC(2S,3R,4R,5R)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine
SMILESC=C=C[C@]1(N)[C@H](C(C)C)O[C@H](CC(C)C)[C@@H]1NC
InChIInChI=1S/C15H28N2O/c1-7-8-15(16)13(17-6)12(9-10(2)3)18-14(15)11(4)5/h8,10-14,17H,1,9,16H2,2-6H3/t12-,13+,14+,15-/m1/s1
InChIKeyLCGKDLMFISDOTB-CBBWQLFWSA-N
MW252.40 g/mol
LogP2.08
Rot. Bonds5

About (2S,3R,4R,5R)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine

(2S,3R,4R,5R)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine (PubChem CID 176613034) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine
PubChem CID176613034
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name(2S,3R,4R,5R)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine
SMILESC=C=C[C@]1(N)[C@H](C(C)C)O[C@H](CC(C)C)[C@@H]1NC
InChIInChI=1S/C15H28N2O/c1-7-8-15(16)13(17-6)12(9-10(2)3)18-14(15)11(4)5/h8,10-14,17H,1,9,16H2,2-6H3/t12-,13+,14+,15-/m1/s1
InChIKeyLCGKDLMFISDOTB-CBBWQLFWSA-N
XLogP2.08
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine?
The IUPAC name of (2S,3R,4R,5R)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine (CID 176613034) is (2S,3R,4R,5R)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine.
What is the SMILES notation for (2S,3R,4R,5R)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine?
The canonical SMILES for (2S,3R,4R,5R)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine is C=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)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine?
The InChIKey is LCGKDLMFISDOTB-CBBWQLFWSA-N. The full InChI is InChI=1S/C15H28N2O/c1-7-8-15(16)13(17-6)12(9-10(2)3)18-14(15)11(4)5/h8,10-14,17H,1,9,16H2,2-6H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine?
(2S,3R,4R,5R)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine has a molecular weight of 252.40 g/mol, XLogP of 2.08, 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)-4-N-methyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine is sourced from PubChem (CID 176613034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).