N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine

C13H23N3O2 — CID 95121051

IUPACN-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine
SMILESCC(C)Cc1noc(CN(C)C[C@H]2CCOC2)n1
InChIInChI=1S/C13H23N3O2/c1-10(2)6-12-14-13(18-15-12)8-16(3)7-11-4-5-17-9-11/h10-11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyNLYWKJCESSORGB-LLVKDONJSA-N
MW253.35 g/mol
LogP1.74
Rot. Bonds6

About N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine

N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine (PubChem CID 95121051) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine
PubChem CID95121051
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine
SMILESCC(C)Cc1noc(CN(C)C[C@H]2CCOC2)n1
InChIInChI=1S/C13H23N3O2/c1-10(2)6-12-14-13(18-15-12)8-16(3)7-11-4-5-17-9-11/h10-11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyNLYWKJCESSORGB-LLVKDONJSA-N
XLogP1.74
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine?
The IUPAC name of N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine (CID 95121051) is N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine.
What is the SMILES notation for N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine?
The canonical SMILES for N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine is CC(C)Cc1noc(CN(C)C[C@H]2CCOC2)n1.
What is the InChIKey of N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine?
The InChIKey is NLYWKJCESSORGB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10(2)6-12-14-13(18-15-12)8-16(3)7-11-4-5-17-9-11/h10-11H,4-9H2,1-3H3/t11-/m1/s1.
What are the key properties of N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine?
N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine has a molecular weight of 253.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine is sourced from PubChem (CID 95121051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).