2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine

C13H26N2O — CID 63177372

IUPAC2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine
SMILES[H]/N=C(\N1CCCC(OCCC)C1)C(C)(C)C
InChIInChI=1S/C13H26N2O/c1-5-9-16-11-7-6-8-15(10-11)12(14)13(2,3)4/h11,14H,5-10H2,1-4H3/b14-12-
InChIKeyIWUXMDQXCRRKPR-OWBHPGMISA-N
MW226.36 g/mol
LogP2.90
Rot. Bonds3

About 2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine

2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine (PubChem CID 63177372) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine
PubChem CID63177372
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine
SMILES[H]/N=C(\N1CCCC(OCCC)C1)C(C)(C)C
InChIInChI=1S/C13H26N2O/c1-5-9-16-11-7-6-8-15(10-11)12(14)13(2,3)4/h11,14H,5-10H2,1-4H3/b14-12-
InChIKeyIWUXMDQXCRRKPR-OWBHPGMISA-N
XLogP2.90
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine?
The IUPAC name of 2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine (CID 63177372) is 2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine.
What is the SMILES notation for 2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine?
The canonical SMILES for 2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine is [H]/N=C(\N1CCCC(OCCC)C1)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine?
The InChIKey is IWUXMDQXCRRKPR-OWBHPGMISA-N. The full InChI is InChI=1S/C13H26N2O/c1-5-9-16-11-7-6-8-15(10-11)12(14)13(2,3)4/h11,14H,5-10H2,1-4H3/b14-12-.
What are the key properties of 2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine?
2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine has a molecular weight of 226.36 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3-propoxypiperidin-1-yl)propan-1-imine is sourced from PubChem (CID 63177372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).