3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane

C28H60N2O — CID 159012857

IUPAC3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane
SMILESCC(C)(C)C1CCOCC1.CC1CCN(C)C1.CCC.CN1CCCC(C(C)(C)C)C1
InChIInChI=1S/C10H21N.C9H18O.C6H13N.C3H8/c1-10(2,3)9-6-5-7-11(4)8-9;1-9(2,3)8-4-6-10-7-5-8;1-6-3-4-7(2)5-6;1-3-2/h9H,5-8H2,1-4H3;8H,4-7H2,1-3H3;6H,3-5H2,1-2H3;3H2,1-2H3
InChIKeyJSSFEKZYTQSLIB-UHFFFAOYSA-N
MW440.80 g/mol
LogP7.21
Rot. Bonds

About 3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane

3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane (PubChem CID 159012857) has the molecular formula C28H60N2O and a molecular weight of 440.80 g/mol. Its IUPAC name is 3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane.

Molecular Properties

Compound Name3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane
PubChem CID159012857
Molecular FormulaC28H60N2O
Molecular Weight440.80 g/mol
Exact Mass440.47
IUPAC Name3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane
SMILESCC(C)(C)C1CCOCC1.CC1CCN(C)C1.CCC.CN1CCCC(C(C)(C)C)C1
InChIInChI=1S/C10H21N.C9H18O.C6H13N.C3H8/c1-10(2,3)9-6-5-7-11(4)8-9;1-9(2,3)8-4-6-10-7-5-8;1-6-3-4-7(2)5-6;1-3-2/h9H,5-8H2,1-4H3;8H,4-7H2,1-3H3;6H,3-5H2,1-2H3;3H2,1-2H3
InChIKeyJSSFEKZYTQSLIB-UHFFFAOYSA-N
XLogP7.21
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane?
The IUPAC name of 3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane (CID 159012857) is 3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane.
What is the SMILES notation for 3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane?
The canonical SMILES for 3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane is CC(C)(C)C1CCOCC1.CC1CCN(C)C1.CCC.CN1CCCC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane?
The InChIKey is JSSFEKZYTQSLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C9H18O.C6H13N.C3H8/c1-10(2,3)9-6-5-7-11(4)8-9;1-9(2,3)8-4-6-10-7-5-8;1-6-3-4-7(2)5-6;1-3-2/h9H,5-8H2,1-4H3;8H,4-7H2,1-3H3;6H,3-5H2,1-2H3;3H2,1-2H3.
What are the key properties of 3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane?
3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane has a molecular weight of 440.80 g/mol, XLogP of 7.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methylpiperidine;4-tert-butyloxane;1,3-dimethylpyrrolidine;propane is sourced from PubChem (CID 159012857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).