(E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine

C13H26N2O — CID 88538855

IUPAC(E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine
SMILESC/C(=N\OCCN1CCCCC1)C(C)(C)C
InChIInChI=1S/C13H26N2O/c1-12(13(2,3)4)14-16-11-10-15-8-6-5-7-9-15/h5-11H2,1-4H3/b14-12+
InChIKeyHSTFIFZKPVBIFR-WYMLVPIESA-N
MW226.36 g/mol
LogP2.91
Rot. Bonds4

About (E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine

(E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine (PubChem CID 88538855) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine.

Molecular Properties

Compound Name(E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine
PubChem CID88538855
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine
SMILESC/C(=N\OCCN1CCCCC1)C(C)(C)C
InChIInChI=1S/C13H26N2O/c1-12(13(2,3)4)14-16-11-10-15-8-6-5-7-9-15/h5-11H2,1-4H3/b14-12+
InChIKeyHSTFIFZKPVBIFR-WYMLVPIESA-N
XLogP2.91
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine?
The IUPAC name of (E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine (CID 88538855) is (E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine.
What is the SMILES notation for (E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine?
The canonical SMILES for (E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine is C/C(=N\OCCN1CCCCC1)C(C)(C)C.
What is the InChIKey of (E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine?
The InChIKey is HSTFIFZKPVBIFR-WYMLVPIESA-N. The full InChI is InChI=1S/C13H26N2O/c1-12(13(2,3)4)14-16-11-10-15-8-6-5-7-9-15/h5-11H2,1-4H3/b14-12+.
What are the key properties of (E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine?
(E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine has a molecular weight of 226.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)butan-2-imine is sourced from PubChem (CID 88538855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).