4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium

C23H33NO5P+ — CID 173332803

IUPAC4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium
SMILESCC(C)(C)c1cc(CNCc2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O.O=[PH+]O
InChIInChI=1S/C23H31NO3.HO2P/c1-22(2,3)17-9-16(10-18(21(17)25)23(4,5)6)13-24-12-15-7-8-19-20(11-15)27-14-26-19;1-3-2/h7-11,24-25H,12-14H2,1-6H3;3H/p+1
InChIKeyDISGIADAIIXZJB-UHFFFAOYSA-O
MW434.49 g/mol
LogP4.92
Rot. Bonds4

About 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium

4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium (PubChem CID 173332803) has the molecular formula C23H33NO5P+ and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium.

Molecular Properties

Compound Name4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium
PubChem CID173332803
Molecular FormulaC23H33NO5P+
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium
SMILESCC(C)(C)c1cc(CNCc2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O.O=[PH+]O
InChIInChI=1S/C23H31NO3.HO2P/c1-22(2,3)17-9-16(10-18(21(17)25)23(4,5)6)13-24-12-15-7-8-19-20(11-15)27-14-26-19;1-3-2/h7-11,24-25H,12-14H2,1-6H3;3H/p+1
InChIKeyDISGIADAIIXZJB-UHFFFAOYSA-O
XLogP4.92
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
CID 28831979
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604
1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65107806
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
3-(1,3-benzodioxol-5-ylmethylamino)-N,2,2-trimethylpropanamide
CID 106275482
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate
CID 104644435
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium?
The IUPAC name of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium (CID 173332803) is 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium.
What is the SMILES notation for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium?
The canonical SMILES for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium is CC(C)(C)c1cc(CNCc2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O.O=[PH+]O.
What is the InChIKey of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium?
The InChIKey is DISGIADAIIXZJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31NO3.HO2P/c1-22(2,3)17-9-16(10-18(21(17)25)23(4,5)6)13-24-12-15-7-8-19-20(11-15)27-14-26-19;1-3-2/h7-11,24-25H,12-14H2,1-6H3;3H/p+1.
What are the key properties of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium?
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium has a molecular weight of 434.49 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium is sourced from PubChem (CID 173332803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).