2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine

C21H39NO4P2 — CID 15506156

IUPAC2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine
SMILESCCOP(=O)(CC(CN(CC)CC)P(=O)(c1ccccc1)C(C)(C)C)OCC
InChIInChI=1S/C21H39NO4P2/c1-8-22(9-2)17-20(18-27(23,25-10-3)26-11-4)28(24,21(5,6)7)19-15-13-12-14-16-19/h12-16,20H,8-11,17-18H2,1-7H3
InChIKeyHFFDBLQIYAWVDC-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.45
Rot. Bonds12

About 2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine

2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine (PubChem CID 15506156) has the molecular formula C21H39NO4P2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine
PubChem CID15506156
Molecular FormulaC21H39NO4P2
Molecular Weight431.49 g/mol
Exact Mass431.24
IUPAC Name2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine
SMILESCCOP(=O)(CC(CN(CC)CC)P(=O)(c1ccccc1)C(C)(C)C)OCC
InChIInChI=1S/C21H39NO4P2/c1-8-22(9-2)17-20(18-27(23,25-10-3)26-11-4)28(24,21(5,6)7)19-15-13-12-14-16-19/h12-16,20H,8-11,17-18H2,1-7H3
InChIKeyHFFDBLQIYAWVDC-UHFFFAOYSA-N
XLogP5.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4-bis(diethoxyphosphoryl)-N,N-diethyl-2-phenylmethoxybutan-1-amine
CID 10839334
N-[(4-tert-butylphenyl)methyl]-2-diethoxyphosphoryl-1-phenylethanamine
CID 122374142
(4S)-5-diethoxyphosphoryl-4-phenylpentan-2-one
CID 15200859
diethoxyphosphorylmethylimino(triphenyl)-lambda5-phosphane
CID 10048153
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
[ethoxy-[ethoxy(phenyl)phosphoryl]oxyphosphoryl]benzene
CID 23415634
N-benzhydryl-1-diethoxyphosphorylpropan-2-amine
CID 10882944
methyl (2S,3S)-2-(diethoxyphosphorylmethyl)-3-hydroxy-3-phenylpropanoate
CID 101491715
2,2,2-trichloro-1-[ethoxy(phenyl)phosphoryl]ethanol
CID 46220815
1-diethoxyphosphoryl-N-diphenylphosphorylpropan-1-amine
CID 177454957
1-diethoxyphosphoryl-N-phenylmethoxymethanamine
CID 11832560
ethyl 4-diethoxyphosphoryl-3-phenylbutanoate
CID 50906118

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine?
The IUPAC name of 2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine (CID 15506156) is 2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine.
What is the SMILES notation for 2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine?
The canonical SMILES for 2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine is CCOP(=O)(CC(CN(CC)CC)P(=O)(c1ccccc1)C(C)(C)C)OCC.
What is the InChIKey of 2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine?
The InChIKey is HFFDBLQIYAWVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO4P2/c1-8-22(9-2)17-20(18-27(23,25-10-3)26-11-4)28(24,21(5,6)7)19-15-13-12-14-16-19/h12-16,20H,8-11,17-18H2,1-7H3.
What are the key properties of 2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine?
2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine has a molecular weight of 431.49 g/mol, XLogP of 5.45, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(phenyl)phosphoryl]-3-diethoxyphosphoryl-N,N-diethylpropan-1-amine is sourced from PubChem (CID 15506156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).