1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine

C21H43N2O2P — CID 70494110

IUPAC1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine
SMILESCCCCN1C(C)(CC)CC(NP2OCC(C)(C)CO2)C(C)C1(C)CC
InChIInChI=1S/C21H43N2O2P/c1-9-12-13-23-20(7,10-2)14-18(17(4)21(23,8)11-3)22-26-24-15-19(5,6)16-25-26/h17-18,22H,9-16H2,1-8H3
InChIKeyNTPFTMOWGKTWTJ-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.72
Rot. Bonds7

About 1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine

1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine (PubChem CID 70494110) has the molecular formula C21H43N2O2P and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine
PubChem CID70494110
Molecular FormulaC21H43N2O2P
Molecular Weight386.56 g/mol
Exact Mass386.31
IUPAC Name1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine
SMILESCCCCN1C(C)(CC)CC(NP2OCC(C)(C)CO2)C(C)C1(C)CC
InChIInChI=1S/C21H43N2O2P/c1-9-12-13-23-20(7,10-2)14-18(17(4)21(23,8)11-3)22-26-24-15-19(5,6)16-25-26/h17-18,22H,9-16H2,1-8H3
InChIKeyNTPFTMOWGKTWTJ-UHFFFAOYSA-N
XLogP5.72
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine?
The IUPAC name of 1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine (CID 70494110) is 1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine.
What is the SMILES notation for 1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine?
The canonical SMILES for 1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine is CCCCN1C(C)(CC)CC(NP2OCC(C)(C)CO2)C(C)C1(C)CC.
What is the InChIKey of 1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine?
The InChIKey is NTPFTMOWGKTWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N2O2P/c1-9-12-13-23-20(7,10-2)14-18(17(4)21(23,8)11-3)22-26-24-15-19(5,6)16-25-26/h17-18,22H,9-16H2,1-8H3.
What are the key properties of 1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine?
1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine has a molecular weight of 386.56 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)-2,6-diethyl-2,3,6-trimethylpiperidin-4-amine is sourced from PubChem (CID 70494110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).