2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine

C31H48NO3P — CID 58870482

IUPAC2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCCN)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2
InChIInChI=1S/C31H48NO3P/c1-28(2,3)22-16-20-15-21-17-23(29(4,5)6)19-25(31(10,11)12)27(21)35-36(33-14-13-32)34-26(20)24(18-22)30(7,8)9/h16-19H,13-15,32H2,1-12H3
InChIKeyIIAYQCZIUGBOGJ-UHFFFAOYSA-N
MW513.70 g/mol
LogP8.44
Rot. Bonds3

About 2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine

2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine (PubChem CID 58870482) has the molecular formula C31H48NO3P and a molecular weight of 513.70 g/mol. Its IUPAC name is 2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine.

Molecular Properties

Compound Name2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine
PubChem CID58870482
Molecular FormulaC31H48NO3P
Molecular Weight513.70 g/mol
Exact Mass513.34
IUPAC Name2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCCN)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2
InChIInChI=1S/C31H48NO3P/c1-28(2,3)22-16-20-15-21-17-23(29(4,5)6)19-25(31(10,11)12)27(21)35-36(33-14-13-32)34-26(20)24(18-22)30(7,8)9/h16-19H,13-15,32H2,1-12H3
InChIKeyIIAYQCZIUGBOGJ-UHFFFAOYSA-N
XLogP8.44
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bis(2,4-di-tert-butyl-6-methyl phenyl) ethyl phosphite
CID 6850817
2,2'-Methylenebis(4,6-di-tert-butylphenyl) 2-ethylhexyl phosphite
CID 19996246
Lithium 2,2'-methylenebis(4,6-di-tert-butylphenyl)phosphate
CID 23671856
Sodium bis(2,2-methylene-bis(4,6-di-tert-butylphenyl)phosphate)
CID 23674278
1,3,7,9-tetratert-butyl-11-fluoro-5-methyl-5H-benzo(d)(1,3,2)benzodioxaphosphocine
CID 86348
12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 2,4,8,10-tetrakis(1,1-dimethylethyl)-6-hydroxy-, 6-oxide, sodium salt (1:1)
CID 129893924
2,4,8,10-Tetra-tert-butyl-6-hydroxy-6H,12H-6lambda~5~-dibenzo(d,g)(1,3,2)dioxaphosphocin-6-one
CID 174427
2,4,8,10,12-Penta-t-butyl-6-fluoro-12h-dibenzo[d,g][1,3,2]dioxaphosphocine
CID 170794769
CID 369974
CID 369974
N6,N6-diethyl-4,8-di(tert-butyl)-2,10-dimethyl-12H-dibenzo[d,g][1,3,2]dioxaphosphocin-6-amine
CID 631871
1,9-ditert-butyl-11-isothiocyanato-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 2301681
11-azido-1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 12015096

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine?
The IUPAC name of 2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine (CID 58870482) is 2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine.
What is the SMILES notation for 2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine?
The canonical SMILES for 2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCCN)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.
What is the InChIKey of 2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine?
The InChIKey is IIAYQCZIUGBOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48NO3P/c1-28(2,3)22-16-20-15-21-17-23(29(4,5)6)19-25(31(10,11)12)27(21)35-36(33-14-13-32)34-26(20)24(18-22)30(7,8)9/h16-19H,13-15,32H2,1-12H3.
What are the key properties of 2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine?
2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine has a molecular weight of 513.70 g/mol, XLogP of 8.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine is sourced from PubChem (CID 58870482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).