[4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate

C12H20NO4P — CID 139198056

IUPAC[4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate
SMILESCC(C)c1cc(N)cc(C(C)C)c1OP(=O)(O)O
InChIInChI=1S/C12H20NO4P/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)17-18(14,15)16/h5-8H,13H2,1-4H3,(H2,14,15,16)
InChIKeyTYAQVGNVAIVUEI-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.99
Rot. Bonds4

About [4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate

[4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate (PubChem CID 139198056) has the molecular formula C12H20NO4P and a molecular weight of 273.27 g/mol. Its IUPAC name is [4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate
PubChem CID139198056
Molecular FormulaC12H20NO4P
Molecular Weight273.27 g/mol
Exact Mass273.11
IUPAC Name[4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate
SMILESCC(C)c1cc(N)cc(C(C)C)c1OP(=O)(O)O
InChIInChI=1S/C12H20NO4P/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)17-18(14,15)16/h5-8H,13H2,1-4H3,(H2,14,15,16)
InChIKeyTYAQVGNVAIVUEI-UHFFFAOYSA-N
XLogP2.99
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid
CID 45074858
sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride
CID 173132945
4-[[4-amino-2,6-di(propan-2-yl)phenyl]methyl]-3,5-di(propan-2-yl)aniline
CID 3086039
(5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate
CID 20552487
4,5-di(propan-2-yl)benzene-1,2-diamine
CID 122607621
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
(2,3,4,5-tetraethoxyphenyl) dihydrogen phosphate
CID 122506436
tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+)
CID 139062681
2-dichlorophosphoryloxy-1,3-di(propan-2-yl)benzene
CID 14943982
1-(5-amino-2-fluoro-3-propan-2-ylphenyl)cyclopropan-1-ol
CID 170145869
3,5-diamino-N-(2-propan-2-ylphenyl)benzamide
CID 61092144
(2,3-diphenyl-4-propan-2-ylphenyl) dihydrogen phosphate
CID 150021932

Frequently Asked Questions

What is the IUPAC name of [4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate?
The IUPAC name of [4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate (CID 139198056) is [4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate?
The canonical SMILES for [4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate is CC(C)c1cc(N)cc(C(C)C)c1OP(=O)(O)O.
What is the InChIKey of [4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate?
The InChIKey is TYAQVGNVAIVUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO4P/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)17-18(14,15)16/h5-8H,13H2,1-4H3,(H2,14,15,16).
What are the key properties of [4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate?
[4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate has a molecular weight of 273.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 139198056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).