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

C30H46NO3P — CID 159117358

IUPAC1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine
SMILESCC(N)Op1oc2c(C(C)(C)C)cc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(C(C)(C)C)c2o1
InChIInChI=1S/C30H46NO3P/c1-18(31)32-35-33-25-21(14-19(27(2,3)4)16-23(25)29(8,9)10)22-15-20(28(5,6)7)17-24(26(22)34-35)30(11,12)13/h14-18H,31H2,1-13H3
InChIKeyKFGHCNSVFRSQAU-UHFFFAOYSA-N
MW499.68 g/mol
LogP9.21
Rot. Bonds2

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

1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine (PubChem CID 159117358) has the molecular formula C30H46NO3P and a molecular weight of 499.68 g/mol. Its IUPAC name is 1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine.

Molecular Properties

Compound Name1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine
PubChem CID159117358
Molecular FormulaC30H46NO3P
Molecular Weight499.68 g/mol
Exact Mass499.32
IUPAC Name1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine
SMILESCC(N)Op1oc2c(C(C)(C)C)cc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(C(C)(C)C)c2o1
InChIInChI=1S/C30H46NO3P/c1-18(31)32-35-33-25-21(14-19(27(2,3)4)16-23(25)29(8,9)10)22-15-20(28(5,6)7)17-24(26(22)34-35)30(11,12)13/h14-18H,31H2,1-13H3
InChIKeyKFGHCNSVFRSQAU-UHFFFAOYSA-N
XLogP9.21
TPSA61.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine?
The IUPAC name of 1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine (CID 159117358) is 1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine.
What is the SMILES notation for 1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine?
The canonical SMILES for 1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine is CC(N)Op1oc2c(C(C)(C)C)cc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(C(C)(C)C)c2o1.
What is the InChIKey of 1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine?
The InChIKey is KFGHCNSVFRSQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46NO3P/c1-18(31)32-35-33-25-21(14-19(27(2,3)4)16-23(25)29(8,9)10)22-15-20(28(5,6)7)17-24(26(22)34-35)30(11,12)13/h14-18H,31H2,1-13H3.
What are the key properties of 1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine?
1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine has a molecular weight of 499.68 g/mol, XLogP of 9.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine is sourced from PubChem (CID 159117358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).