N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine

C25H36NO4P-2 — CID 140706107

IUPACN-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine
SMILESCC(CC(ON(C(C(C)(C)C)P(=O)([O-])[O-])C(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H38NO4P/c1-19(20-14-10-8-11-15-20)18-22(21-16-12-9-13-17-21)30-26(25(5,6)7)23(24(2,3)4)31(27,28)29/h8-17,19,22-23H,18H2,1-7H3,(H2,27,28,29)/p-2
InChIKeyPMKZUSKSYGLBSP-UHFFFAOYSA-L
MW445.54 g/mol
LogP5.24
Rot. Bonds8

About N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine

N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine (PubChem CID 140706107) has the molecular formula C25H36NO4P-2 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine
PubChem CID140706107
Molecular FormulaC25H36NO4P-2
Molecular Weight445.54 g/mol
Exact Mass445.24
IUPAC NameN-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine
SMILESCC(CC(ON(C(C(C)(C)C)P(=O)([O-])[O-])C(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H38NO4P/c1-19(20-14-10-8-11-15-20)18-22(21-16-12-9-13-17-21)30-26(25(5,6)7)23(24(2,3)4)31(27,28)29/h8-17,19,22-23H,18H2,1-7H3,(H2,27,28,29)/p-2
InChIKeyPMKZUSKSYGLBSP-UHFFFAOYSA-L
XLogP5.24
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] propan-2-yl carbonate
CID 87555628
N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine
CID 102236370
N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine
CID 59801505
[(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate
CID 139092936
[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate
CID 102408275
tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate
CID 59132546
4-phenyl-2-propan-2-ylpentanoic acid
CID 67132291
2-methyl-N-(1-phenylpropyl)-N-propan-2-yloxypropan-2-amine
CID 88884683
2-[[2-[[2-[[2-[[2-[[2-[[2-[acetyl-[[1-[[4-[4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylbutan-2-yl]phenyl]methyl]triazol-4-yl]methyl]amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-methoxyethyl)amino]acetyl]-(2-methoxyethyl)amino]acetamide
CID 102291202
N-[1-bis(phenylmethoxy)phosphoryl-2,2-dimethylpropyl]-N-tert-butylhydroxylamine
CID 22041931
butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate
CID 140958039
3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid
CID 19357795

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine?
The IUPAC name of N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine (CID 140706107) is N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine.
What is the SMILES notation for N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine?
The canonical SMILES for N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine is CC(CC(ON(C(C(C)(C)C)P(=O)([O-])[O-])C(C)(C)C)c1ccccc1)c1ccccc1.
What is the InChIKey of N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine?
The InChIKey is PMKZUSKSYGLBSP-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H38NO4P/c1-19(20-14-10-8-11-15-20)18-22(21-16-12-9-13-17-21)30-26(25(5,6)7)23(24(2,3)4)31(27,28)29/h8-17,19,22-23H,18H2,1-7H3,(H2,27,28,29)/p-2.
What are the key properties of N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine?
N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine has a molecular weight of 445.54 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine is sourced from PubChem (CID 140706107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).