diphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine

C23H26NO4P — CID 59081184

IUPACdiphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine
SMILESCC(C)(C)Oc1ccc(C(N)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C23H26NO4P/c1-23(2,3)26-19-16-14-18(15-17-19)22(24)29(25,27-20-10-6-4-7-11-20)28-21-12-8-5-9-13-21/h4-17,22H,24H2,1-3H3
InChIKeyLMUXIYRXGJAJCR-UHFFFAOYSA-N
MW411.44 g/mol
LogP6.17
Rot. Bonds7

About diphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine

diphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine (PubChem CID 59081184) has the molecular formula C23H26NO4P and a molecular weight of 411.44 g/mol. Its IUPAC name is diphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine.

Molecular Properties

Compound Namediphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine
PubChem CID59081184
Molecular FormulaC23H26NO4P
Molecular Weight411.44 g/mol
Exact Mass411.16
IUPAC Namediphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine
SMILESCC(C)(C)Oc1ccc(C(N)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C23H26NO4P/c1-23(2,3)26-19-16-14-18(15-17-19)22(24)29(25,27-20-10-6-4-7-11-20)28-21-12-8-5-9-13-21/h4-17,22H,24H2,1-3H3
InChIKeyLMUXIYRXGJAJCR-UHFFFAOYSA-N
XLogP6.17
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diphenoxyphosphoryl-(4-methylphenyl)methanamine
CID 3772373
2-amino-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetic acid
CID 77128830
(S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine
CID 171191830
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 161423888
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diamine
CID 77130956
tris[4-(1-phenylethyl)phenyl] phosphate
CID 519343
2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetonitrile
CID 12895748
butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene
CID 162233950
dimethylphosphoryl(phenyl)methanamine;hydrochloride
CID 155819704
[(1R,2S)-1,2-diamino-1-(4-phenoxyphenyl)propan-2-yl]phosphonic acid
CID 102389288

Frequently Asked Questions

What is the IUPAC name of diphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine?
The IUPAC name of diphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine (CID 59081184) is diphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine.
What is the SMILES notation for diphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine?
The canonical SMILES for diphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine is CC(C)(C)Oc1ccc(C(N)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of diphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine?
The InChIKey is LMUXIYRXGJAJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26NO4P/c1-23(2,3)26-19-16-14-18(15-17-19)22(24)29(25,27-20-10-6-4-7-11-20)28-21-12-8-5-9-13-21/h4-17,22H,24H2,1-3H3.
What are the key properties of diphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine?
diphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine has a molecular weight of 411.44 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenoxyphosphoryl-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanamine is sourced from PubChem (CID 59081184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).