(1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine

C38H54NO3P — CID 132605643

IUPAC(1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine
SMILESCN(C)[C@H](COp1oc2c(C(C)(C)C)cc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(C(C)(C)C)c2o1)c1ccccc1
InChIInChI=1S/C38H54NO3P/c1-35(2,3)26-20-28-29-21-27(36(4,5)6)23-31(38(10,11)12)34(29)42-43(41-33(28)30(22-26)37(7,8)9)40-24-32(39(13)14)25-18-16-15-17-19-25/h15-23,32H,24H2,1-14H3/t32-/m1/s1
InChIKeyRLSIMRKTKKZZBK-JGCGQSQUSA-N
MW603.83 g/mol
LogP11.21
Rot. Bonds5

About (1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine

(1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine (PubChem CID 132605643) has the molecular formula C38H54NO3P and a molecular weight of 603.83 g/mol. Its IUPAC name is (1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine.

Molecular Properties

Compound Name(1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine
PubChem CID132605643
Molecular FormulaC38H54NO3P
Molecular Weight603.83 g/mol
Exact Mass603.38
IUPAC Name(1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine
SMILESCN(C)[C@H](COp1oc2c(C(C)(C)C)cc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(C(C)(C)C)c2o1)c1ccccc1
InChIInChI=1S/C38H54NO3P/c1-35(2,3)26-20-28-29-21-27(36(4,5)6)23-31(38(10,11)12)34(29)42-43(41-33(28)30(22-26)37(7,8)9)40-24-32(39(13)14)25-18-16-15-17-19-25/h15-23,32H,24H2,1-14H3/t32-/m1/s1
InChIKeyRLSIMRKTKKZZBK-JGCGQSQUSA-N
XLogP11.21
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.83
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea
CID 102597386
ethane;2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine
CID 159197768
[3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane
CID 89089639
1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine
CID 159117358
2,4,8,10-tetratert-butyl-6-[2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[[(4R,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy]phenyl]phenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 171748744
benzyl-[1-phenyl-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentyl]phosphane;diphenyl-[[2-[2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl]phenyl]methyl]phosphane;methane
CID 158359447
2,4,8,10-tetratert-butyl-6-[(2R,3S,4S,5R)-2,5-dimethyl-4-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyoxolan-3-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine
CID 101435797
2,4,8,10-tetratert-butyl-6-[(4S,9R)-4-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyspiro[4.4]nonan-9-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine
CID 100921762
4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 21130889
4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 170127074
2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite
CID 157098725
2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenol
CID 139721800

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine?
The IUPAC name of (1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine (CID 132605643) is (1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine.
What is the SMILES notation for (1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine?
The canonical SMILES for (1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine is CN(C)[C@H](COp1oc2c(C(C)(C)C)cc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(C(C)(C)C)c2o1)c1ccccc1.
What is the InChIKey of (1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine?
The InChIKey is RLSIMRKTKKZZBK-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H54NO3P/c1-35(2,3)26-20-28-29-21-27(36(4,5)6)23-31(38(10,11)12)34(29)42-43(41-33(28)30(22-26)37(7,8)9)40-24-32(39(13)14)25-18-16-15-17-19-25/h15-23,32H,24H2,1-14H3/t32-/m1/s1.
What are the key properties of (1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine?
(1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine has a molecular weight of 603.83 g/mol, XLogP of 11.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dimethyl-1-phenyl-2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine is sourced from PubChem (CID 132605643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).