1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine

C14H31N2O2P — CID 66678116

IUPAC1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine
SMILESCN1CCN(P(=O)(OCC(C)(C)C)C(C)(C)C)CC1
InChIInChI=1S/C14H31N2O2P/c1-13(2,3)12-18-19(17,14(4,5)6)16-10-8-15(7)9-11-16/h8-12H2,1-7H3
InChIKeyDQIKOYIANSELER-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.29
Rot. Bonds3

About 1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine

1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine (PubChem CID 66678116) has the molecular formula C14H31N2O2P and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine
PubChem CID66678116
Molecular FormulaC14H31N2O2P
Molecular Weight290.39 g/mol
Exact Mass290.21
IUPAC Name1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine
SMILESCN1CCN(P(=O)(OCC(C)(C)C)C(C)(C)C)CC1
InChIInChI=1S/C14H31N2O2P/c1-13(2,3)12-18-19(17,14(4,5)6)16-10-8-15(7)9-11-16/h8-12H2,1-7H3
InChIKeyDQIKOYIANSELER-UHFFFAOYSA-N
XLogP3.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine?
The IUPAC name of 1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine (CID 66678116) is 1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine.
What is the SMILES notation for 1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine?
The canonical SMILES for 1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine is CN1CCN(P(=O)(OCC(C)(C)C)C(C)(C)C)CC1.
What is the InChIKey of 1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine?
The InChIKey is DQIKOYIANSELER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N2O2P/c1-13(2,3)12-18-19(17,14(4,5)6)16-10-8-15(7)9-11-16/h8-12H2,1-7H3.
What are the key properties of 1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine?
1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine has a molecular weight of 290.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(2,2-dimethylpropoxy)phosphoryl]-4-methylpiperazine is sourced from PubChem (CID 66678116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).