2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine

C35H56NO3P — CID 23414663

IUPAC2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine
SMILESCC(C)(C)NCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C35H56NO3P/c1-31(2,3)25-19-23-18-24-20-26(32(4,5)6)22-28(34(10,11)12)30(24)39-40(37-17-16-36-35(13,14)15)38-29(23)27(21-25)33(7,8)9/h19-22,36H,16-18H2,1-15H3
InChIKeyLJTFESQIDNPMGM-UHFFFAOYSA-N
MW569.81 g/mol
LogP9.87
Rot. Bonds4

About 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine

2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine (PubChem CID 23414663) has the molecular formula C35H56NO3P and a molecular weight of 569.81 g/mol. Its IUPAC name is 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine
PubChem CID23414663
Molecular FormulaC35H56NO3P
Molecular Weight569.81 g/mol
Exact Mass569.40
IUPAC Name2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine
SMILESCC(C)(C)NCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C35H56NO3P/c1-31(2,3)25-19-23-18-24-20-26(32(4,5)6)22-28(34(10,11)12)30(24)39-40(37-17-16-36-35(13,14)15)38-29(23)27(21-25)33(7,8)9/h19-22,36H,16-18H2,1-15H3
InChIKeyLJTFESQIDNPMGM-UHFFFAOYSA-N
XLogP9.87
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.81
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

2,2'-Methylenebis(4,6-di-tert-butylphenyl) 2-ethylhexyl phosphite
CID 19996246
N6,N6-diethyl-4,8-di(tert-butyl)-2,10-dimethyl-12H-dibenzo[d,g][1,3,2]dioxaphosphocin-6-amine
CID 631871
2,4,8,10-Tetrakis(1,1-dimethylethyl)-6-(octyloxy)-12H-dibenzo[d,g][1,3,2]dioxaphosphocin
CID 9808430
3-tert-Butyl-2-(2,6-di-tert-butyl-4-methylphenoxy)-1,3,2-oxazaphospholidine
CID 14228111
3-Tert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]methyl]phenoxy]-1,3,2-oxazaphospholidine
CID 14228123
N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine
CID 23414661
2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine
CID 23414664
2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine
CID 58870482
1,3,7,9-tetratert-butyl-N-cyclohexyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 10626526
1,9-ditert-butyl-N,N,3,7-tetramethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 101450378
1,9-ditert-butyl-N,N,3,7-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 101450379
1,9-ditert-butyl-N,N,3,7-tetramethyl-11-selanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 101450380

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine (CID 23414663) is 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine is CC(C)(C)NCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine?
The InChIKey is LJTFESQIDNPMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56NO3P/c1-31(2,3)25-19-23-18-24-20-26(32(4,5)6)22-28(34(10,11)12)30(24)39-40(37-17-16-36-35(13,14)15)38-29(23)27(21-25)33(7,8)9/h19-22,36H,16-18H2,1-15H3.
What are the key properties of 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine?
2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine has a molecular weight of 569.81 g/mol, XLogP of 9.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine is sourced from PubChem (CID 23414663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).